ID: ALA5205601

Max Phase: Preclinical

Molecular Formula: C16H13N3O

Molecular Weight: 263.30

Representations

Canonical SMILES:  C=CC(=O)Nc1cccc(-c2c[nH]c3ncccc23)c1

Standard InChI:  InChI=1S/C16H13N3O/c1-2-15(20)19-12-6-3-5-11(9-12)14-10-18-16-13(14)7-4-8-17-16/h2-10H,1H2,(H,17,18)(H,19,20)

Standard InChI Key:  FETDHXJOUQHGEJ-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: 3.35

#Rotatable Bonds: 3

Polar Surface Area: 57.78

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.50

CX LogP: 2.86

CX LogD: 2.86

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.71

Np Likeness Score: -1.04

References

1. Ran F, Liu Y, Xu Z, Meng C, Yang D, Qian J, Deng X, Zhang Y, Ling Y..  (2022)  Recent development of BTK-based dual inhibitors in the treatment of cancers.,  233  [PMID:35247756] [10.1016/j.ejmech.2022.114232]

Source

Source(1):

• Scientific Literature