Home Cart Sign in  
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 13991-36-1 Chemical Structure| 13991-36-1

Structure of 13991-36-1

Chemical Structure| 13991-36-1

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

,{[proInfo.pro_purity]}

4.5 *For Research Use Only !

{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]} Purity: {[proInfo.pro_purity]}

Change View

Size Price VIP Price

US Stock

Global Stock

In Stock
{[ item.pr_size ]} Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}

US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days

  • {[ item.pr_size ]}

In Stock

- +

Please Login or Create an Account to: See VIP prices and availability

US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks

  • 1-2 Day Shipping
  • High Quality
  • Technical Support
Product Citations

Product Citations      Show More

Baud, Véronique ; Montagne, Aurélie ; Kotta, Konstantina ; Kielbassa-Elkadi, Karoline ; Martins, Isabelle ; Martínez-Climent, Jose , et al.

Abstract: Diffuse large B-cell lymphoma (DLBCL) is the most frequent subtype of malignant lymphoma and is a heterogeneous disease with various gene and chromosomal abnormalities. The development of novel therapeutic treatments has improved DLBCL prognosis, but patients with early relapse or refractory disease have a poor outcome (with a mortality of ~ 40%). Metabolic reprogramming is a hallmark of cancer cells. Fatty acid (FA) metabolism is frequently altered in cancer cells and recently emerged as a critical survival path for cancer cell survival. Here, we reveal using a large panel of DLBCL cell lines characterized for their metabolic status that targeting of FA metabolism induces massive DLBCL cell death, regardless of their or BCR/glycolytic subtype. Further, FA drives resistance of DLBCL cell death induced by mitochondrial stress upon treatment with either or L-asparaginase, two FDA-approved antimetabolic drugs. Interestingly, combining inhibition of FA metabolism with that of the oncogenic pathway strongly potentiates DLBCL cell death. Altogether our data highlight the central role played by FA metabolism in DLBCL cell survival, independently of their metabolic subtype, and provide the framework for the use of drugs targeting this metabolic vulnerability to overcome resistance in DLBCL patients.

Purchased from AmBeed:

Baud, Véronique ; Becquard, Thomas ; Benatar, Clara ; Bretot, Charles ; Eluard, Baptiste ; Bordereaux, Didier , et al.

Abstract: Cancer cells reprogram their metabolism to fulfill their high energetic demand. metabolism is most often reprogrammed for cancer cell survival and tumor development. The role of alternative oncogenic NF-κB/RelB subunit in the reprogramming of metabolism in cancer is unknown. Here we report that RelB plays a central role at the crossroads of storage and liberation of fatty acids from the droplets to feed the fatty acid oxidation (FAO) and mitochondrial energetic metabolism. High RelB expression defines a subset of hepatocellular carcinoma (HCC) patients and cell lines with a peculiar gene expression profile enriched in catabolic-related genes, including lipases. Functional studies revealed that high RelB activation controls the expression of major lipolytic lipases including adipose triglyceride lipase (ATGL) and monoglyceride lipase (MAGL), and impacts on HCC cell survival, migration, and tumor development in vivo. Altogether, we uncovered that RelB is a central regulator of the metabolism plasticity and an energy homeostasis sensor in cancer cells.

Purchased from AmBeed:

Alternative Products

Product Details of [ 13991-36-1 ]

CAS No. :13991-36-1
Formula : C4H5BrO2
M.W : 164.99
SMILES Code : O=C(O)/C=C/CBr
MDL No. :MFCD00082701
InChI Key :DOTGZROJTAUYFQ-OWOJBTEDSA-N
Pubchem ID :6436411

Safety of [ 13991-36-1 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H314-H290
Precautionary Statements:P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405
Class:8
UN#:3261
Packing Group:

Computational Chemistry of [ 13991-36-1 ] Show Less

Physicochemical Properties

Num. heavy atoms 7
Num. arom. heavy atoms 0
Fraction Csp3 0.25
Num. rotatable bonds 2
Num. H-bond acceptors 2.0
Num. H-bond donors 1.0
Molar Refractivity 30.51
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

37.3 Ų

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.3
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

0.81
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

1.02
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

0.98
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

0.65
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.95

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-1.24
Solubility 9.47 mg/ml ; 0.0574 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-1.18
Solubility 11.0 mg/ml ; 0.0668 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-0.59
Solubility 42.2 mg/ml ; 0.256 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.73 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

2.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.56

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

2.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

2.7
 

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 13991-36-1 ]

Alkenyls

Chemical Structure| 6000-00-6

A152386 [6000-00-6]

(E)-Methyl 4-bromobut-2-enoate

Similarity: 0.81

Chemical Structure| 1117-71-1

A787584 [1117-71-1]

Methyl 4-bromobut-2-enoate

Similarity: 0.81

Chemical Structure| 37746-78-4

A163098 [37746-78-4]

(E)-Ethyl 4-bromobut-2-enoate

Similarity: 0.76

Chemical Structure| 7704-72-5

A209158 [7704-72-5]

Fumaric acid xpotassium salt

Similarity: 0.74

Chemical Structure| 110-44-1

A379771 [110-44-1]

(2E,4E)-Hexa-2,4-dienoic acid

Similarity: 0.71

Aliphatic Chain Hydrocarbons

Chemical Structure| 6000-00-6

A152386 [6000-00-6]

(E)-Methyl 4-bromobut-2-enoate

Similarity: 0.81

Chemical Structure| 1117-71-1

A787584 [1117-71-1]

Methyl 4-bromobut-2-enoate

Similarity: 0.81

Chemical Structure| 37746-78-4

A163098 [37746-78-4]

(E)-Ethyl 4-bromobut-2-enoate

Similarity: 0.76

Chemical Structure| 7704-72-5

A209158 [7704-72-5]

Fumaric acid xpotassium salt

Similarity: 0.74

Chemical Structure| 110-44-1

A379771 [110-44-1]

(2E,4E)-Hexa-2,4-dienoic acid

Similarity: 0.71

Bromides

Chemical Structure| 6000-00-6

A152386 [6000-00-6]

(E)-Methyl 4-bromobut-2-enoate

Similarity: 0.81

Chemical Structure| 1117-71-1

A787584 [1117-71-1]

Methyl 4-bromobut-2-enoate

Similarity: 0.81

Chemical Structure| 37746-78-4

A163098 [37746-78-4]

(E)-Ethyl 4-bromobut-2-enoate

Similarity: 0.76

Chemical Structure| 61934-55-2

A250502 [61934-55-2]

4-(Bromomethyl)furan-2(5H)-one

Similarity: 0.59

Chemical Structure| 1200-07-3

A238540 [1200-07-3]

3-(4-Bromophenyl)acrylic acid

Similarity: 0.58

Carboxylic Acids

Chemical Structure| 1119-72-8

A236064 [1119-72-8]

(2Z,4Z)-Hexa-2,4-dienedioic acid

Similarity: 0.71

Chemical Structure| 110-44-1

A379771 [110-44-1]

(2E,4E)-Hexa-2,4-dienoic acid

Similarity: 0.71

Chemical Structure| 541-47-9

A100226 [541-47-9]

3-Methylbut-2-enoic acid

Similarity: 0.68

Chemical Structure| 13419-69-7

A284709 [13419-69-7]

trans-Hex-2-enoic acid

Similarity: 0.65

Chemical Structure| 2756-87-8

A251448 [2756-87-8]

(E)-4-methoxy-4-oxobut-2-enoic acid

Similarity: 0.63