(S)-3-(3-(1-(Quinolin-6-yl)ethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)benzonitrile

ID: ALA2431826

Chembl Id: CHEMBL2431826

PubChem CID: 59320301

Max Phase: Preclinical

Molecular Formula: C23H16N6

Molecular Weight: 376.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3cccc(C#N)c3)nn12

Standard InChI:  InChI=1S/C23H16N6/c1-15(17-7-8-20-19(13-17)6-3-11-25-20)23-27-26-22-10-9-21(28-29(22)23)18-5-2-4-16(12-18)14-24/h2-13,15H,1H3/t15-/m0/s1

Standard InChI Key:  QRWHTFXNHZLJAL-HNNXBMFYSA-N

Alternative Forms

1. Parent:

   

   ALA2431826

   3-[3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile

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: 376.42

Molecular Weight (Monoisotopic): 376.1436

AlogP: 4.36

#Rotatable Bonds: 3

Polar Surface Area: 79.76

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.47

CX LogP: 4.24

CX LogD: 4.24

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.47

Np Likeness Score: -1.93

References

1. Cui JJ, Shen H, Tran-Dubé M, Nambu M, McTigue M, Grodsky N, Ryan K, Yamazaki S, Aguirre S, Parker M, Li Q, Zou H, Christensen J..  (2013)  Lessons from (S)-6-(1-(6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl)quinoline (PF-04254644), an inhibitor of receptor tyrosine kinase c-Met with high protein kinase selectivity but broad phosphodiesterase family inhibition leading to myocardial degeneration in rats.,  56  (17): [PMID:23944843] [10.1021/jm400926x]

Source

Source(1):

• Scientific Literature