4-(6-(trifluoromethoxy)-1H-indazol-3-yl)benzonitrile

ID: ALA4101680

Chembl Id: CHEMBL4101680

PubChem CID: 137661020

Max Phase: Preclinical

Molecular Formula: C15H8F3N3O

Molecular Weight: 303.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(-c2n[nH]c3cc(OC(F)(F)F)ccc23)cc1

Standard InChI:  InChI=1S/C15H8F3N3O/c16-15(17,18)22-11-5-6-12-13(7-11)20-21-14(12)10-3-1-9(8-19)2-4-10/h1-7H,(H,20,21)

Standard InChI Key:  RIUFXWHYQAUEAO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4101680

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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: 303.24

Molecular Weight (Monoisotopic): 303.0619

AlogP: 4.00

#Rotatable Bonds: 2

Polar Surface Area: 61.70

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.61

CX Basic pKa: 1.73

CX LogP: 4.62

CX LogD: 4.62

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: -1.46

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