ID: ALA5177096

Max Phase: Preclinical

Molecular Formula: C16H13N3O

Molecular Weight: 263.30

Representations

Canonical SMILES:  Nc1nnc(-c2ccccc2O)cc1-c1ccccc1

Standard InChI:  InChI=1S/C16H13N3O/c17-16-13(11-6-2-1-3-7-11)10-14(18-19-16)12-8-4-5-9-15(12)20/h1-10,20H,(H2,17,19)

Standard InChI Key:  SDAWPVIWTVUTCC-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 263.30

Molecular Weight (Monoisotopic): 263.1059

AlogP: 3.10

#Rotatable Bonds: 2

Polar Surface Area: 72.03

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.45

CX Basic pKa: 3.56

CX LogP: 2.92

CX LogD: 2.88

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.74

Np Likeness Score: -0.34

References

1. Taylor AM, Bailey C, Belmont LD, Campbell R, Cantone N, Côté A, Crawford TD, Cummings R, DeMent K, Duplessis M, Flynn M, Good AC, Huang HR, Joshi S, Leblanc Y, Murray J, Nasveschuk CG, Neiss A, Poy F, Romero FA, Sandy P, Tang Y, Tsui V, Zawadzke L, Sims RJ, Audia JE, Bellon SF, Magnuson SR, Albrecht BK, Cochran AG..  (2022)  GNE-064: A Potent, Selective, and Orally Bioavailable Chemical Probe for the Bromodomains of SMARCA2 and SMARCA4 and the Fifth Bromodomain of PBRM1.,  65  (16.0): [PMID:35930799] [10.1021/acs.jmedchem.2c00662]

Source

Source(1):

• Scientific Literature