4-(5-methyl-4-(1-(2-(5-methyl-1-(4-sulfamoylphenyl)-1H-1,2,3-triazole-4-carbonyl)hydrazineylidene)ethyl)-1H-1,2,3-triazol-1-yl)benzenesulfonamide

ID: ALA5276315

Chembl Id: CHEMBL5276315

Max Phase: Preclinical

Molecular Formula: C21H22N10O5S2

Molecular Weight: 558.61

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H22N10O5S2/c1-12(19-13(2)30(28-25-19)15-4-8-17(9-5-15)37(22,33)34)24-27-21(32)20-14(3)31(29-26-20)16-6-10-18(11-7-16)38(23,35)36/h4-11H,1-3H3,(H,27,32)(H2,22,33,34)(H2,23,35,36)/b24-12+

Standard InChI Key:  FRFCJIAKYHYRNY-WYMPLXKRSA-N

Alternative Forms

1. Parent:

   

   ALA5276315

   ---

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: 558.61

Molecular Weight (Monoisotopic): 558.1216

AlogP: -0.09

#Rotatable Bonds: 7

Polar Surface Area: 223.20

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.79

CX Basic pKa: ┄

CX LogP: 0.60

CX LogD: 0.59

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.20

Np Likeness Score: -1.56

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