ID: ALA4642750

Max Phase: Preclinical

Molecular Formula: C17H12N2O

Molecular Weight: 260.30

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1/C(=C/c2c[nH]c3ncccc23)Cc2ccccc21

Standard InChI:  InChI=1S/C17H12N2O/c20-16-12(8-11-4-1-2-5-14(11)16)9-13-10-19-17-15(13)6-3-7-18-17/h1-7,9-10H,8H2,(H,18,19)/b12-9+

Standard InChI Key:  YMQJPFROPZPOLP-FMIVXFBMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 260.30

Molecular Weight (Monoisotopic): 260.0950

AlogP: 3.39

#Rotatable Bonds: 1

Polar Surface Area: 45.75

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.28

CX LogP: 3.14

CX LogD: 3.14

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.68

Np Likeness Score: -0.52

References

1. Qhobosheane MA, Legoabe LJ, Josselin B, Bach S, Ruchaud S, Petzer JP, Beteck RM..  (2020)  Synthesis and evaluation of 7-azaindole derivatives bearing benzocycloalkanone motifs as protein kinase inhibitors.,  28  (11): [PMID:32284225] [10.1016/j.bmc.2020.115468]

Source

Source(1):

• Scientific Literature