ID: ALA4440741

Max Phase: Preclinical

Molecular Formula: C15H8N4O

Molecular Weight: 260.26

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc2c(cc1C)-c1nc(C#N)c(C#N)nc1C2=O

Standard InChI:  InChI=1S/C15H8N4O/c1-7-3-9-10(4-8(7)2)15(20)14-13(9)18-11(5-16)12(6-17)19-14/h3-4H,1-2H3

Standard InChI Key:  NOSOMTCXQBUWHE-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: 260.26

Molecular Weight (Monoisotopic): 260.0698

AlogP: 2.05

#Rotatable Bonds: 0

Polar Surface Area: 90.43

Molecular Species:

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.95

CX LogD: 2.95

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.62

Np Likeness Score: -0.40

References

1. 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