ID: ALA3219064

Max Phase: Preclinical

Molecular Formula: C19H15N3O2

Molecular Weight: 317.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2[nH]c(-c3cccc(O)c3)c(-c3cccnc3)c2n1

Standard InChI:  InChI=1S/C19H15N3O2/c1-24-16-8-7-15-19(22-16)17(13-5-3-9-20-11-13)18(21-15)12-4-2-6-14(23)10-12/h2-11,21,23H,1H3

Standard InChI Key:  ODAXVAVWSCMUAX-UHFFFAOYSA-N

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

Properties

Molecular Weight: 317.35

Molecular Weight (Monoisotopic): 317.1164

AlogP: 4.01

#Rotatable Bonds: 3

Polar Surface Area: 71.03

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.73

CX Basic pKa: 4.46

CX LogP: 3.37

CX LogD: 3.37

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.60

Np Likeness Score: -0.53

References

1. Pin F, Buron F, Saab F, Colliandre L, Bourg S, Schoentgen F, Le Guevel R, Guillouzo C, Routier S.  (2011)  Synthesis and biological evaluation of 2,3-bis(het)aryl-4-azaindole derivatives as protein kinase inhibitors,  2  (9): [10.1039/C1MD00141H]

Source

Source(1):

• Scientific Literature