ID: ALA4447281

Max Phase: Preclinical

Molecular Formula: C17H12N2O

Molecular Weight: 260.30

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc2nc3c(nc2cc1C)-c1ccccc1C3=O

Standard InChI:  InChI=1S/C17H12N2O/c1-9-7-13-14(8-10(9)2)19-16-15(18-13)11-5-3-4-6-12(11)17(16)20/h3-8H,1-2H3

Standard InChI Key:  NJWXWXXEFOAELR-UHFFFAOYSA-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: 3.46

#Rotatable Bonds: 0

Polar Surface Area: 42.85

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.22

CX LogP: 4.23

CX LogD: 4.23

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.49

Np Likeness Score: -0.24

References

1. Schepetkin IA, Khlebnikov AI, Potapov AS, Kovrizhina AR, Matveevskaya VV, Belyanin ML, Atochin DN, Zanoza SO, Gaidarzhy NM, Lyakhov SA, Kirpotina LN, Quinn MT..  (2019)  Synthesis, biological evaluation, and molecular modeling of 11H-indeno[1,2-b]quinoxalin-11-one derivatives and tryptanthrin-6-oxime as c-Jun N-terminal kinase inhibitors.,  161  [PMID:30347329] [10.1016/j.ejmech.2018.10.023]

2. Wu X, Li X, Li Z, Yu Y, You Q, Zhang X..  (2018)  Discovery of Nonquinone Substrates for NAD(P)H: Quinone Oxidoreductase 1 (NQO1) as Effective Intracellular ROS Generators for the Treatment of Drug-Resistant Non-Small-Cell Lung Cancer.,  61  (24): [PMID:30508483] [10.1021/acs.jmedchem.8b01424]

Source

Source(1):

• Scientific Literature