ID: ALA4640071

Max Phase: Preclinical

Molecular Formula: C18H14N2O2

Molecular Weight: 290.32

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc2c(c1)C/C(=C\c1c[nH]c3ncccc13)C2=O

Standard InChI:  InChI=1S/C18H14N2O2/c1-22-14-4-5-15-11(9-14)7-12(17(15)21)8-13-10-20-18-16(13)3-2-6-19-18/h2-6,8-10H,7H2,1H3,(H,19,20)/b12-8+

Standard InChI Key:  OTYRCIPBLBUKKI-XYOKQWHBSA-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: 290.32

Molecular Weight (Monoisotopic): 290.1055

AlogP: 3.39

#Rotatable Bonds: 2

Polar Surface Area: 54.98

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.28

CX LogP: 2.98

CX LogD: 2.98

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.74

Np Likeness Score: -0.48

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