2-(5-methyl-1-(4-sulfamoylphenyl)-1H-1,2,3-triazole-4-carbonyl)-N-phenylhydrazine-1-carbothioamide

ID: ALA5267823

Chembl Id: CHEMBL5267823

Max Phase: Preclinical

Molecular Formula: C17H17N7O3S2

Molecular Weight: 431.50

Names and Identifiers

Canonical SMILES:  Cc1c(C(=O)NNC(=S)Nc2ccccc2)nnn1-c1ccc(S(N)(=O)=O)cc1

Standard InChI:  InChI=1S/C17H17N7O3S2/c1-11-15(16(25)21-22-17(28)19-12-5-3-2-4-6-12)20-23-24(11)13-7-9-14(10-8-13)29(18,26)27/h2-10H,1H3,(H,21,25)(H2,18,26,27)(H2,19,22,28)

Standard InChI Key:  DMWHCQKZAYSQEI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5267823

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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: 431.50

Molecular Weight (Monoisotopic): 431.0834

AlogP: 0.85

#Rotatable Bonds: 4

Polar Surface Area: 144.03

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.63

CX Basic pKa: ┄

CX LogP: 1.93

CX LogD: 1.04

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.35

Np Likeness Score: -2.70

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