4-[5-methyl-4-(5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)triazol-1-yl]benzenesulfonamide

ID: ALA5286858

Chembl Id: CHEMBL5286858

Max Phase: Preclinical

Molecular Formula: C18H18N6O2S

Molecular Weight: 382.45

Names and Identifiers

Canonical SMILES:  Cc1c(C2=NNC(c3ccccc3)C2)nnn1-c1ccc(S(N)(=O)=O)cc1

Standard InChI:  InChI=1S/C18H18N6O2S/c1-12-18(17-11-16(20-21-17)13-5-3-2-4-6-13)22-23-24(12)14-7-9-15(10-8-14)27(19,25)26/h2-10,16,20H,11H2,1H3,(H2,19,25,26)

Standard InChI Key:  HXDCUVCLCFCRKJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5286858

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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: 382.45

Molecular Weight (Monoisotopic): 382.1212

AlogP: 1.66

#Rotatable Bonds: 4

Polar Surface Area: 115.26

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.56

CX Basic pKa: ┄

CX LogP: 2.09

CX LogD: 2.09

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.71

Np Likeness Score: -1.66

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