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

ID: ALA2431822

Chembl Id: CHEMBL2431822

PubChem CID: 73293715

Max Phase: Preclinical

Molecular Formula: C22H15F2N5

Molecular Weight: 387.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3ccc(F)c(F)c3)nn12

Standard InChI:  InChI=1S/C22H15F2N5/c1-13(14-5-7-19-15(11-14)3-2-10-25-19)22-27-26-21-9-8-20(28-29(21)22)16-4-6-17(23)18(24)12-16/h2-13H,1H3/t13-/m0/s1

Standard InChI Key:  SQYNPZYBHGTSOY-ZDUSSCGKSA-N

Alternative Forms

1. Parent:

   

   ALA2431822

   6-[(1S)-1-[6-(3,4-difluorophenyl)-[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: 387.39

Molecular Weight (Monoisotopic): 387.1296

AlogP: 4.77

#Rotatable Bonds: 3

Polar Surface Area: 55.97

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.47

CX LogP: 4.67

CX LogD: 4.67

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.45

Np Likeness Score: -2.02

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