ID: ALA3219062

Max Phase: Preclinical

Molecular Formula: C23H17N3O2

Molecular Weight: 367.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2[nH]c(-c3ccc4cc(O)ccc4c3)c(-c3ccncc3)c2n1

Standard InChI:  InChI=1S/C23H17N3O2/c1-28-20-7-6-19-23(26-20)21(14-8-10-24-11-9-14)22(25-19)17-3-2-16-13-18(27)5-4-15(16)12-17/h2-13,25,27H,1H3

Standard InChI Key:  BQDBCRXWZHBZIF-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: 367.41

Molecular Weight (Monoisotopic): 367.1321

AlogP: 5.16

#Rotatable Bonds: 3

Polar Surface Area: 71.03

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.78

CX Basic pKa: 4.24

CX LogP: 4.36

CX LogD: 4.36

Aromatic Rings: 5

Heavy Atoms: 28

QED Weighted: 0.46

Np Likeness Score: -0.27

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