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Chemistry
Heterocyclic Building Blocks
Thiazolidines
CFTR(inh)-172
Chemistry
Inhibitors/Agonists
Heterocyclic Building Blocks
Membrane Transporter/Ion Channel
Thiazolidines
CFTR

[ CAS No. 307510-92-5 ] {[proInfo.proName]}

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

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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| 307510-92-5
Chemical Structure| 307510-92-5
Structure of 307510-92-5 * Storage: {[proInfo.prStorage]}
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For Research Only 110K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 307510-92-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 307510-92-5 ]

SDS Specification
Alternatived Products of [ 307510-92-5 ]

Product Details of [ 307510-92-5 ]

CAS No. :307510-92-5 MDL No. :MFCD01164609
Formula : C18H10F3NO3S2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 409.40 Pubchem ID :-
Synonyms :
CFTR Inhibitor-172;Cystic Fibrosis Transmembrane Conductance Regulator Inhibitor 172;CFTRinh-172

Calculated chemistry of [ 307510-92-5 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.06
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 103.43
TPSA : 115.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.74
Log Po/w (XLOGP3) : 4.95
Log Po/w (WLOGP) : 5.47
Log Po/w (MLOGP) : 3.34
Log Po/w (SILICOS-IT) : 5.13
Consensus Log Po/w : 4.33

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -5.56
Solubility : 0.00112 mg/ml ; 0.00000274 mol/l
Class : Moderately soluble
Log S (Ali) : -7.1
Solubility : 0.0000323 mg/ml ; 0.0000000789 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.38
Solubility : 0.00172 mg/ml ; 0.00000421 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.21

Safety of [ 307510-92-5 ]

Signal Word:Danger Class:9
Precautionary Statements:P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330 UN#:3077
Hazard Statements:H302-H319-H372-H410 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 307510-92-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 307510-92-5 ]

[ 307510-92-5 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 315-08-2 ]
  • [ 619-66-9 ]
  • [ 307510-92-5 ]
YieldReaction ConditionsOperation in experiment
67% for 2 h; Reflux Example 2Compound 5: CFTRinh-172; Synthesis of CFTRinh-172 (4-[[4-Oxo-2-thioxo-3-[3-(trifluoromethyl)phenyl]-5-thiazolidinylidene]methyl]benzoic acid) was performed as described in Example 1. See Scheme 1.A mixture of 2-thioxo-3-(3-trifluoromethyl phenyl)-4-thiazolidinone (prepared as described above for intermediate 3) (55 mg, 0.2 mmol), 4-carboxybenzaldehyde (30 mg, 0.2 mmol), and a drop of piperidine in absolute ethanol (0.5 ml) was refluxed for 2 h. Solvent was evaporated, and the residue was crystallized from ethanol and further purified by normal phase flash chromatography to yield 54 mg yellow powder (yield 67percent); mp 180-182° C.; 1H NMR (DMSO-d6): δ 13.20 (bs, 1H, COOH, D2O exchange), 8.07 (d, 2H, carboxyphenyl, J=8.31 Hz), 7.80-8.00 (m, 5H, trifluoromethyl-phenyl and CH), 7.78 (d, 2H, carboxyphenyl, J=8.2 Hz); MS (ES-) (m/z): [M-1]- calculated for C18H9F3NO3S2, 408.40. found 408.23.
Reference： [1] Bioorganic and Medicinal Chemistry, 2008, vol. 16, # 17, p. 8187 - 8195
[2] Patent: US2011/105565, 2011, A1, . Location in patent: Page/Page column 28
  • 2
  • [ 98-16-8 ]
  • [ 307510-92-5 ]
Reference： [1] Patent: US2011/105565, 2011, A1,
  • 3
  • [ 1840-19-3 ]
  • [ 307510-92-5 ]
Reference： [1] Patent: US2011/105565, 2011, A1,

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