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

ID: ALA5283867

Chembl Id: CHEMBL5283867

Max Phase: Preclinical

Molecular Formula: C19H16F3N3O4S

Molecular Weight: 439.42

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H16F3N3O4S/c1-30(27,28)16-8-4-14(5-9-16)18(26)29-11-10-25-12-17(23-24-25)13-2-6-15(7-3-13)19(20,21)22/h2-9,12H,10-11H2,1H3

Standard InChI Key:  YLBJTUDFZJHTNI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5283867

   ---

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: 439.42

Molecular Weight (Monoisotopic): 439.0814

AlogP: 3.22

#Rotatable Bonds: 6

Polar Surface Area: 91.15

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.58

CX LogD: 3.58

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.55

Np Likeness Score: -1.71

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