6-(Difluoro(6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl)quinoline

ID: ALA3797579

Chembl Id: CHEMBL3797579

PubChem CID: 127045762

Max Phase: Preclinical

Molecular Formula: C20H11F3N6

Molecular Weight: 392.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc(-c2cnc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cc1

Standard InChI:  InChI=1S/C20H11F3N6/c21-15-6-3-12(4-7-15)17-11-25-19-27-26-18(29(19)28-17)20(22,23)14-5-8-16-13(10-14)2-1-9-24-16/h1-11H

Standard InChI Key:  XQEJWZGYFBXKIF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3797579

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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: 392.34

Molecular Weight (Monoisotopic): 392.0997

AlogP: 4.01

#Rotatable Bonds: 3

Polar Surface Area: 68.86

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.41

CX LogP: 3.80

CX LogD: 3.80

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.46

Np Likeness Score: -1.65

References

1. Zhan Z, Peng X, Liu Q, Chen F, Ji Y, Yao S, Xi Y, Lin Y, Chen T, Xu Y, Ai J, Geng M, Duan W..  (2016)  Discovery of 6-(difluoro(6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl)quinoline as a highly potent and selective c-Met inhibitor.,  116  [PMID:27061987] [10.1016/j.ejmech.2016.03.076]

Source

Source(1):

• Scientific Literature