ID: ALA4550273

Max Phase: Preclinical

Molecular Formula: C15H8N4O3

Molecular Weight: 292.25

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc2c(cc1OC)-c1nc(C#N)c(C#N)nc1C2=O

Standard InChI:  InChI=1S/C15H8N4O3/c1-21-11-3-7-8(4-12(11)22-2)15(20)14-13(7)18-9(5-16)10(6-17)19-14/h3-4H,1-2H3

Standard InChI Key:  XAHMSIDGCVHZDM-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: 292.25

Molecular Weight (Monoisotopic): 292.0596

AlogP: 1.45

#Rotatable Bonds: 2

Polar Surface Area: 108.89

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.61

CX LogD: 1.61

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.70

Np Likeness Score: -0.22

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]

2. Li P, Liu HM..  (2020)  Recent advances in the development of ubiquitin-specific-processing protease 7 (USP7) inhibitors.,  191  [PMID:32092586] [10.1016/j.ejmech.2020.112107]

Source

Source(1):

• Scientific Literature