4-(4-(2-(1-(benzofuran-2-yl)ethylidene)hydrazine-1-carbonyl)-5-methyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide

ID: ALA5269887

Chembl Id: CHEMBL5269887

Max Phase: Preclinical

Molecular Formula: C20H18N6O4S

Molecular Weight: 438.47

Names and Identifiers

Canonical SMILES:  C/C(=N\NC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C)c1cc2ccccc2o1

Standard InChI:  InChI=1S/C20H18N6O4S/c1-12(18-11-14-5-3-4-6-17(14)30-18)22-24-20(27)19-13(2)26(25-23-19)15-7-9-16(10-8-15)31(21,28)29/h3-11H,1-2H3,(H,24,27)(H2,21,28,29)/b22-12+

Standard InChI Key:  XYJRRWLTAHUBBF-WSDLNYQXSA-N

Alternative Forms

1. Parent:

   

   ALA5269887

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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: 438.47

Molecular Weight (Monoisotopic): 438.1110

AlogP: 2.12

#Rotatable Bonds: 5

Polar Surface Area: 145.47

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.80

CX Basic pKa: ┄

CX LogP: 1.78

CX LogD: 1.77

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.36

Np Likeness Score: -2.11

References

1. Ahmadi M, Bekeschus S, Weltmann KD, von Woedtke T, Wende K..  (2022)  Non-steroidal anti-inflammatory drugs: recent advances in the use of synthetic COX-2 inhibitors.,  13  (5.0): [PMID:35685617] [10.1039/d1md00280e]

Source

Source(1):

• Scientific Literature