(S)-6-(1-(6-(1-Methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]-pyridazin-3-yl)ethyl)quinoline

ID: ALA2431819

Chembl Id: CHEMBL2431819

Cas Number: 959584-91-9

PubChem CID: 24871823

Max Phase: Preclinical

Molecular Formula: C20H17N7

Molecular Weight: 355.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3cnn(C)c3)nn12

Standard InChI:  InChI=1S/C20H17N7/c1-13(14-5-6-17-15(10-14)4-3-9-21-17)20-24-23-19-8-7-18(25-27(19)20)16-11-22-26(2)12-16/h3-13H,1-2H3/t13-/m0/s1

Standard InChI Key:  VQYHPUHKYSSEOB-ZDUSSCGKSA-N

Alternative Forms

1. Parent:

   

   ALA2431819

   6-{(1S)-1-[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl}quinoline

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: 355.41

Molecular Weight (Monoisotopic): 355.1545

AlogP: 3.22

#Rotatable Bonds: 3

Polar Surface Area: 73.79

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.47

CX LogP: 2.81

CX LogD: 2.81

Aromatic Rings: 5

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: -2.21

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