{5-Oxo-3-phenyl-1-[2-(phenylsulfonyl)benzyl]-1,5-dihydro-4H-1,2,4-triazol-4-yl}acetic acid

ID: ALA3775125

Chembl Id: CHEMBL3775125

PubChem CID: 127031167

Max Phase: Preclinical

Molecular Formula: C23H19N3O5S

Molecular Weight: 449.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)Cn1c(-c2ccccc2)nn(Cc2ccccc2S(=O)(=O)c2ccccc2)c1=O

Standard InChI:  InChI=1S/C23H19N3O5S/c27-21(28)16-25-22(17-9-3-1-4-10-17)24-26(23(25)29)15-18-11-7-8-14-20(18)32(30,31)19-12-5-2-6-13-19/h1-14H,15-16H2,(H,27,28)

Standard InChI Key:  WBZCVGBGVNTTNH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3775125

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 449.49

Molecular Weight (Monoisotopic): 449.1045

AlogP: 2.68

#Rotatable Bonds: 7

Polar Surface Area: 111.26

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.99

CX Basic pKa: ┄

CX LogP: 3.90

CX LogD: 0.42

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: -1.43

References

1. Buil MA, Calbet M, Castillo M, Castro J, Esteve C, Ferrer M, Forns P, González J, López S, Roberts RS, Sevilla S, Vidal B, Vidal L, Vilaseca P..  (2016)  Structure-activity relationships (SAR) and structure-kinetic relationships (SKR) of sulphone-based CRTh2 antagonists.,  113  [PMID:26922232] [10.1016/j.ejmech.2016.02.023]

Source

Source(1):

• Scientific Literature