ID: ALA4649490

Max Phase: Preclinical

Molecular Formula: C18H12N2O3

Molecular Weight: 304.31

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1/C(=C/c2c[nH]c3ncccc23)Cc2cc3c(cc21)OCO3

Standard InChI:  InChI=1S/C18H12N2O3/c21-17-11(5-12-8-20-18-13(12)2-1-3-19-18)4-10-6-15-16(7-14(10)17)23-9-22-15/h1-3,5-8H,4,9H2,(H,19,20)/b11-5+

Standard InChI Key:  SAQSZNZUIIRMFE-VZUCSPMQSA-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: 304.31

Molecular Weight (Monoisotopic): 304.0848

AlogP: 3.11

#Rotatable Bonds: 1

Polar Surface Area: 64.21

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.28

CX LogP: 2.76

CX LogD: 2.76

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.70

Np Likeness Score: -0.14

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