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

ID: ALA3800427

Chembl Id: CHEMBL3800427

PubChem CID: 57405874

Max Phase: Preclinical

Molecular Formula: C20H12Cl2N6

Molecular Weight: 407.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)cc1Cl

Standard InChI:  InChI=1S/C20H12Cl2N6/c21-15-5-4-14(10-16(15)22)18-11-24-20-26-25-19(28(20)27-18)9-12-3-6-17-13(8-12)2-1-7-23-17/h1-8,10-11H,9H2

Standard InChI Key:  PWIZHPGOYBXAQR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3800427

   3-(6-Quinolylmethyl)-6-(3,4-dichlorophenyl) [1,2,4]triazolo[4,3-b][1,2,4]triazine

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: 407.26

Molecular Weight (Monoisotopic): 406.0500

AlogP: 4.63

#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: 4.49

CX LogP: 4.10

CX LogD: 4.10

Aromatic Rings: 5

Heavy Atoms: 28

QED Weighted: 0.44

Np Likeness Score: -1.71

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