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[ CAS No. 100-82-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 100-82-3
Chemical Structure| 100-82-3
Chemical Structure| 100-82-3
Structure of 100-82-3 * Storage: {[proInfo.prStorage]}
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Product Citations

Product Citations

Dube, Phelelisiwe S. ; Legoabe, Lesetja J. ; Jordaan, Audrey , et al. DOI: PubMed ID:

Abstract: Mycobacterium tuberculosis (Mtb) has an impermeable cell wall which gives it an inherent ability to resist many antibiotics. DprE1, an essential enzyme in Mtb cell wall synthesis, has been validated as a target for several TB drug candidates. The most potent and developmentally advanced DprE1 inhibitor, PBTZ169, is still undergoing clin. development. With high attrition rate, there is need to populate the development pipeline. Using a scaffold hopping strategy, we imprinted the benzenoid ring of PBTZ169 onto a quinolone nucleus. Twenty-two compounds were synthesized and screened for activity against Mtb, with six compounds exhibiting sub micromolar activity of MIC90 <0.244 μM. Compound 25 further demonstrated sub-micromolar activity when evaluated against wild-type and fluoroquinolone-resistant Mtb strains. This compound maintained its sub-micromolar activity against a DprE1 P116S mutant strain but showed a significant reduction in activity when tested against the DprE1 C387S mutant.

Keywords: DprE1 ; Quinolone ; Nitro compounds ; Mycobacterium tuberculosis ; Benzothiazinone

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Product Details of [ 100-82-3 ]

CAS No. :100-82-3 MDL No. :MFCD00008113
Formula : C7H8FN Boiling Point : -
Linear Structure Formula :- InChI Key :QVSVMNXRLWSNGS-UHFFFAOYSA-N
M.W : 125.14 Pubchem ID :66853
Synonyms :

Calculated chemistry of [ 100-82-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 34.07
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.56
Log Po/w (XLOGP3) : 1.24
Log Po/w (WLOGP) : 1.55
Log Po/w (MLOGP) : 1.97
Log Po/w (SILICOS-IT) : 1.88
Consensus Log Po/w : 1.64

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.82
Solubility : 1.87 mg/ml ; 0.015 mol/l
Class : Very soluble
Log S (Ali) : -1.38
Solubility : 5.16 mg/ml ; 0.0413 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.68
Solubility : 0.262 mg/ml ; 0.00209 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.0

Safety of [ 100-82-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:2735
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 100-82-3 ]

* 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 [ 100-82-3 ]
  • Downstream synthetic route of [ 100-82-3 ]

[ 100-82-3 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 403-54-3 ]
  • [ 100-82-3 ]
Reference: [1] Angewandte Chemie - International Edition, 2016, vol. 55, # 47, p. 14653 - 14657[2] Angew. Chem., 2016, vol. 128, # 47, p. 14873 - 14877,5
[3] Synlett, 2001, # 10, p. 1623 - 1625
[4] Small, 2018, vol. 14, # 37,
[5] ChemCatChem, 2017, vol. 9, # 4, p. 559 - 563
[6] Journal of Medicinal Chemistry, 1986, vol. 29, # 7, p. 1302 - 1305
[7] Chemical Communications, 2016, vol. 52, # 9, p. 1812 - 1815
[8] Journal of Medicinal Chemistry, 2017, vol. 60, # 19, p. 7965 - 7983
  • 2
  • [ 456-48-4 ]
  • [ 100-82-3 ]
  • [ 456-47-3 ]
Reference: [1] Organic Letters, 2002, vol. 4, # 12, p. 2055 - 2058
  • 3
  • [ 403-54-3 ]
  • [ 100-82-3 ]
Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 28, p. 8888 - 8891
  • 4
  • [ 350-51-6 ]
  • [ 100-82-3 ]
Reference: [1] ChemSusChem, 2018, vol. 11, # 13, p. 2221 - 2228
  • 5
  • [ 456-48-4 ]
  • [ 100-82-3 ]
Reference: [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 39, p. 9306 - 9311
  • 6
  • [ 456-42-8 ]
  • [ 100-82-3 ]
Reference: [1] Chemische Berichte, 1978, vol. 111, p. 320 - 334
  • 7
  • [ 100-46-9 ]
  • [ 100-82-3 ]
Reference: [1] Chemistry - A European Journal, 2017, vol. 23, # 16, p. 3804 - 3809
  • 8
  • [ 456-48-4 ]
  • [ 100-82-3 ]
  • [ 456-47-3 ]
Reference: [1] Organic Letters, 2002, vol. 4, # 12, p. 2055 - 2058
  • 9
  • [ 100-82-3 ]
  • [ 201230-82-2 ]
  • [ 1260666-80-5 ]
Reference: [1] Organic Letters, 2018, vol. 20, # 9, p. 2595 - 2598
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