(S)-2-(4-(1-(1-(Quinolin-6-yl)ethyl)-1H-[1,2,3]triazolo[4,5-b]-pyrazin-6-yl)-1H-pyrazol-1-yl)ethanol

ID: ALA2431835

Chembl Id: CHEMBL2431835

PubChem CID: 59341978

Max Phase: Preclinical

Molecular Formula: C20H18N8O

Molecular Weight: 386.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H](c1ccc2ncccc2c1)n1nnc2ncc(-c3cnn(CCO)c3)nc21

Standard InChI:  InChI=1S/C20H18N8O/c1-13(14-4-5-17-15(9-14)3-2-6-21-17)28-20-19(25-26-28)22-11-18(24-20)16-10-23-27(12-16)7-8-29/h2-6,9-13,29H,7-8H2,1H3/t13-/m0/s1

Standard InChI Key:  NETRMZMGTHLSBM-ZDUSSCGKSA-N

Alternative Forms

1. Parent:

   

   ALA2431835

   2-[4-[3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol

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: 386.42

Molecular Weight (Monoisotopic): 386.1604

AlogP: 2.23

#Rotatable Bonds: 5

Polar Surface Area: 107.43

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.48

CX LogP: 1.75

CX LogD: 1.75

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: -1.67

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