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

ID: ALA3800559

Chembl Id: CHEMBL3800559

PubChem CID: 127046732

Max Phase: Preclinical

Molecular Formula: C21H16N6O

Molecular Weight: 368.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)c1

Standard InChI:  InChI=1S/C21H16N6O/c1-28-17-6-2-4-16(12-17)19-13-23-21-25-24-20(27(21)26-19)11-14-7-8-18-15(10-14)5-3-9-22-18/h2-10,12-13H,11H2,1H3

Standard InChI Key:  GEIAWGSLQVBVDC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3800559

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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: 368.40

Molecular Weight (Monoisotopic): 368.1386

AlogP: 3.33

#Rotatable Bonds: 4

Polar Surface Area: 78.09

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.49

CX LogP: 2.73

CX LogD: 2.73

Aromatic Rings: 5

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: -1.49

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