2-((5-(3-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)propanoic acid

ID: ALA5284678

Chembl Id: CHEMBL5284678

Max Phase: Preclinical

Molecular Formula: C11H10ClN3O2S

Molecular Weight: 283.74

Names and Identifiers

Canonical SMILES:  CC(Sc1nnc(-c2cccc(Cl)c2)[nH]1)C(=O)O

Standard InChI:  InChI=1S/C11H10ClN3O2S/c1-6(10(16)17)18-11-13-9(14-15-11)7-3-2-4-8(12)5-7/h2-6H,1H3,(H,16,17)(H,13,14,15)

Standard InChI Key:  SZELLXRZXAPLIZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5284678

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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: 283.74

Molecular Weight (Monoisotopic): 283.0182

AlogP: 2.69

#Rotatable Bonds: 4

Polar Surface Area: 78.87

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.65

CX Basic pKa: 1.62

CX LogP: 2.57

CX LogD: -0.80

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.84

Np Likeness Score: -1.70

References

1. Aggarwal R, Sumran G..  (2020)  An insight on medicinal attributes of 1,2,4-triazoles.,  205  [PMID:32771798] [10.1016/j.ejmech.2020.112652]

Source

Source(1):

• Scientific Literature