4-[4-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)-5-methyl-triazol-1-yl]benzenesulfonamide

ID: ALA5265784

Chembl Id: CHEMBL5265784

Max Phase: Preclinical

Molecular Formula: C20H20N6O3S

Molecular Weight: 424.49

Names and Identifiers

Canonical SMILES:  CC(=O)N1N=C(c2nnn(-c3ccc(S(N)(=O)=O)cc3)c2C)CC1c1ccccc1

Standard InChI:  InChI=1S/C20H20N6O3S/c1-13-20(22-24-25(13)16-8-10-17(11-9-16)30(21,28)29)18-12-19(26(23-18)14(2)27)15-6-4-3-5-7-15/h3-11,19H,12H2,1-2H3,(H2,21,28,29)

Standard InChI Key:  WHFLJRRDVMRTNB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5265784

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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: 424.49

Molecular Weight (Monoisotopic): 424.1318

AlogP: 1.92

#Rotatable Bonds: 4

Polar Surface Area: 123.54

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.56

CX Basic pKa: ┄

CX LogP: 1.80

CX LogD: 1.80

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.69

Np Likeness Score: -1.83

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