4-[5-methyl-4-[(E)-3-phenylprop-2-enoyl]triazol-1-yl]benzenesulfonamide

ID: ALA5275155

Chembl Id: CHEMBL5275155

Max Phase: Preclinical

Molecular Formula: C18H16N4O3S

Molecular Weight: 368.42

Names and Identifiers

Canonical SMILES:  Cc1c(C(=O)/C=C/c2ccccc2)nnn1-c1ccc(S(N)(=O)=O)cc1

Standard InChI:  InChI=1S/C18H16N4O3S/c1-13-18(17(23)12-7-14-5-3-2-4-6-14)20-21-22(13)15-8-10-16(11-9-15)26(19,24)25/h2-12H,1H3,(H2,19,24,25)/b12-7+

Standard InChI Key:  RJSDTPFJUFTRBH-KPKJPENVSA-N

Alternative Forms

1. Parent:

   

   ALA5275155

   ---

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: 368.42

Molecular Weight (Monoisotopic): 368.0943

AlogP: 2.12

#Rotatable Bonds: 5

Polar Surface Area: 107.94

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.54

CX Basic pKa: ┄

CX LogP: 2.79

CX LogD: 2.79

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.55

Np Likeness Score: -1.52

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