ID: ALA2172244

Max Phase: Preclinical

Molecular Formula: C13H11N3O2

Molecular Weight: 241.25

Molecule Type: Small molecule

Representations

Synonyms (1): N-(2-Carbamoylphenyl)Isonicotinamide
Synonyms from Alternative Forms(1):

Canonical SMILES:  NC(=O)c1ccccc1NC(=O)c1ccncc1

Standard InChI:  InChI=1S/C13H11N3O2/c14-12(17)10-3-1-2-4-11(10)16-13(18)9-5-7-15-8-6-9/h1-8H,(H2,14,17)(H,16,18)

Standard InChI Key:  USDVOLDWRMEYQB-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: 241.25

Molecular Weight (Monoisotopic): 241.0851

AlogP: 1.43

#Rotatable Bonds: 3

Polar Surface Area: 85.08

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.97

CX Basic pKa: 2.28

CX LogP: 1.35

CX LogD: 1.35

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.85

Np Likeness Score: -1.53

References

1. Brožič P, Turk S, Adeniji AO, Konc J, Janežič D, Penning TM, Lanišnik Rižner T, Gobec S..  (2012)  Selective inhibitors of aldo-keto reductases AKR1C1 and AKR1C3 discovered by virtual screening of a fragment library.,  55  (17): [PMID:22881866] [10.1021/jm300841n]

Source

Source(1):

• Scientific Literature