N-(biphenyl-4-ylmethyl)-1-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxamide

ID: ALA2435340

Chembl Id: CHEMBL2435340

PubChem CID: 24857924

Max Phase: Preclinical

Molecular Formula: C19H16N2O3

Molecular Weight: 320.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCc1ccc(-c2ccccc2)cc1)c1cccc(=O)n1O

Standard InChI:  InChI=1S/C19H16N2O3/c22-18-8-4-7-17(21(18)24)19(23)20-13-14-9-11-16(12-10-14)15-5-2-1-3-6-15/h1-12,24H,13H2,(H,20,23)

Standard InChI Key:  DDIJQZRWMIFTHG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2435340

   1-Hydroxy-6-[(4-Phenylbenzyl)carbamoyl]-2-pyridinone

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

Calculated Properties

Molecular Weight: 320.35

Molecular Weight (Monoisotopic): 320.1161

AlogP: 2.68

#Rotatable Bonds: 4

Polar Surface Area: 71.33

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.00

CX Basic pKa:

CX LogP: 2.43

CX LogD: 1.06

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.73

Np Likeness Score: -0.84

References

1. Day JA, Cohen SM..  (2013)  Investigating the selectivity of metalloenzyme inhibitors.,  56  (20): [PMID:24074025] [10.1021/jm401053m]

2. Arshad JZ, Hanif M..  (2022)  Hydroxypyrone derivatives in drug discovery: from chelation therapy to rational design of metalloenzyme inhibitors.,  13  (10.0): [PMID:36325396] [10.1039/d2md00175f]

Source

Source(1):

• Scientific Literature