N-(3,4-difluorophenyl)-6-(trifluoromethoxy)-1H-pyrazolo[4,3-b]pyridin-3-amine

ID: ALA4062193

Chembl Id: CHEMBL4062193

PubChem CID: 137637559

Max Phase: Preclinical

Molecular Formula: C13H7F5N4O

Molecular Weight: 330.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc(Nc2n[nH]c3cc(OC(F)(F)F)cnc23)cc1F

Standard InChI:  InChI=1S/C13H7F5N4O/c14-8-2-1-6(3-9(8)15)20-12-11-10(21-22-12)4-7(5-19-11)23-13(16,17)18/h1-5H,(H2,20,21,22)

Standard InChI Key:  QGIXOJCLJSPCPO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4062193

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 330.22

Molecular Weight (Monoisotopic): 330.0540

AlogP: 3.88

#Rotatable Bonds: 3

Polar Surface Area: 62.83

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.60

CX Basic pKa: 2.53

CX LogP: 4.22

CX LogD: 4.22

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.72

Np Likeness Score: -1.81

References

1. Pryde DC, Marron BE, West CW, Reister S, Amato G, Yoger K, Antonio B, Padilla K, Cox PJ, Turner J, Warmus JS, Swain NA, Omoto K, Mahoney JH, Gerlach AC..  (2017)  Discovery of a Series of Indazole TRPA1 Antagonists.,  8  (6): [PMID:28626530] [10.1021/acsmedchemlett.7b00140]

Source

Source(1):

• Scientific Literature