2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl 4-sulfamoylbenzoate

ID: ALA5271933

Chembl Id: CHEMBL5271933

Max Phase: Preclinical

Molecular Formula: C18H15F3N4O4S

Molecular Weight: 440.40

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(C(=O)OCCn2cc(-c3ccc(C(F)(F)F)cc3)nn2)cc1

Standard InChI:  InChI=1S/C18H15F3N4O4S/c19-18(20,21)14-5-1-12(2-6-14)16-11-25(24-23-16)9-10-29-17(26)13-3-7-15(8-4-13)30(22,27)28/h1-8,11H,9-10H2,(H2,22,27,28)

Standard InChI Key:  NIDOYRIUFNGOLJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5271933

   ---

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: 440.40

Molecular Weight (Monoisotopic): 440.0766

AlogP: 2.47

#Rotatable Bonds: 6

Polar Surface Area: 117.17

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.79

CX Basic pKa: ┄

CX LogP: 3.34

CX LogD: 3.34

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.59

Np Likeness Score: -1.74

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