N-[2-amino-5-(1,3-benzothiazol-2-yl)-3-cyano-6-oxo-1-pyridyl]benzenesulfonamide

ID: ALA5175436

Chembl Id: CHEMBL5175436

PubChem CID: 165413164

Max Phase: Preclinical

Molecular Formula: C19H13N5O3S2

Molecular Weight: 423.48

Names and Identifiers

Canonical SMILES:  N#Cc1cc(-c2nc3ccccc3s2)c(=O)n(NS(=O)(=O)c2ccccc2)c1N

Standard InChI:  InChI=1S/C19H13N5O3S2/c20-11-12-10-14(18-22-15-8-4-5-9-16(15)28-18)19(25)24(17(12)21)23-29(26,27)13-6-2-1-3-7-13/h1-10,23H,21H2

Standard InChI Key:  FORITPJSBKIITF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5175436

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 423.48

Molecular Weight (Monoisotopic): 423.0460

AlogP: 2.51

#Rotatable Bonds: 4

Polar Surface Area: 130.87

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.26

CX Basic pKa:

CX LogP: 2.38

CX LogD: 2.16

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -1.76

References

1. Sangwan S, Yadav N, Kumar R, Chauhan S, Dhanda V, Walia P, Duhan A..  (2022)  A score years' update in the synthesis and biological evaluation of medicinally important 2-pyridones.,  232  [PMID:35219150] [10.1016/j.ejmech.2022.114199]

Source

Source(1):

• Scientific Literature