ID: ALA3542327

Max Phase: Preclinical

Molecular Formula: C6H6N2O2

Molecular Weight: 138.13

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)c1ccc[n+]([O-])c1

Standard InChI:  InChI=1S/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9)

Standard InChI Key:  USSFUVKEHXDAPM-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 138.13

Molecular Weight (Monoisotopic): 138.0429

AlogP: -0.58

#Rotatable Bonds: 1

Polar Surface Area: 70.03

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.33

CX Basic pKa: 0.35

CX LogP: -1.65

CX LogD: -1.65

Aromatic Rings: 1

Heavy Atoms: 10

QED Weighted: 0.42

Np Likeness Score: -1.30

References

1. Real AM, Hong S, Pissios P..  (2013)  Nicotinamide N-oxidation by CYP2E1 in human liver microsomes.,  41  (3): [PMID:23418369] [10.1124/dmd.112.049734]

2. Indorf P, Kubitza C, Scheidig AJ, Kunze T, Clement B..  (2020)  Drug Metabolism by the Mitochondrial Amidoxime Reducing Component (mARC): Rapid Assay and Identification of New Substrates.,  63  (12): [PMID:31790578] [10.1021/acs.jmedchem.9b01483]

Source

Source(1):

• Scientific Literature