ID: ALA4647459

Max Phase: Preclinical

Molecular Formula: C18H14N2O

Molecular Weight: 274.32

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1/C(=C/c2c[nH]c3ncccc23)CCc2ccccc21

Standard InChI:  InChI=1S/C18H14N2O/c21-17-13(8-7-12-4-1-2-5-15(12)17)10-14-11-20-18-16(14)6-3-9-19-18/h1-6,9-11H,7-8H2,(H,19,20)/b13-10+

Standard InChI Key:  PDGDTQLLJKBTHW-JLHYYAGUSA-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: 274.32

Molecular Weight (Monoisotopic): 274.1106

AlogP: 3.78

#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: 3.58

CX LogD: 3.58

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.69

Np Likeness Score: -0.61

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