3-(3-(Quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl)phenol

ID: ALA3800471

Chembl Id: CHEMBL3800471

PubChem CID: 127046394

Max Phase: Preclinical

Molecular Formula: C20H14N6O

Molecular Weight: 354.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1cccc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)c1

Standard InChI:  InChI=1S/C20H14N6O/c27-16-5-1-3-15(11-16)18-12-22-20-24-23-19(26(20)25-18)10-13-6-7-17-14(9-13)4-2-8-21-17/h1-9,11-12,27H,10H2

Standard InChI Key:  XUTBQCWZDDWADF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3800471

   ---

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: 354.37

Molecular Weight (Monoisotopic): 354.1229

AlogP: 3.03

#Rotatable Bonds: 3

Polar Surface Area: 89.09

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.53

CX Basic pKa: 4.49

CX LogP: 2.58

CX LogD: 2.58

Aromatic Rings: 5

Heavy Atoms: 27

QED Weighted: 0.54

Np Likeness Score: -1.21

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