3-(5-(2-(4-chlorophenylamino)-2-oxoethylthio)-4H-1,2,4-triazol-3-yl)propanoic acid

ID: ALA3577974

Chembl Id: CHEMBL3577974

PubChem CID: 122178144

Max Phase: Preclinical

Molecular Formula: C13H13ClN4O3S

Molecular Weight: 340.79

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(O)CCc1nnc(SCC(=O)Nc2ccc(Cl)cc2)[nH]1

Standard InChI:  InChI=1S/C13H13ClN4O3S/c14-8-1-3-9(4-2-8)15-11(19)7-22-13-16-10(17-18-13)5-6-12(20)21/h1-4H,5-7H2,(H,15,19)(H,20,21)(H,16,17,18)

Standard InChI Key:  OFJPJWLSBSJUPU-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3577974

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Associated Targets(non-human)

ccrA Beta-lactamase type II (170 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Beta-lactamase L1 (242 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
imiS Beta-lactamase (27 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 340.79Molecular Weight (Monoisotopic): 340.0397AlogP: 2.21#Rotatable Bonds: 7
Polar Surface Area: 107.97Molecular Species: ACIDHBA: 5HBD: 3
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 3.48CX Basic pKa: 1.70CX LogP: 1.21CX LogD: -2.06
Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.67Np Likeness Score: -2.14

References

1. Yang SK, Kang JS, Oelschlaeger P, Yang KW..  (2015)  Azolylthioacetamide: A Highly Promising Scaffold for the Development of Metallo-β-lactamase Inhibitors.,  (4): [PMID:25893049] [10.1021/ml500534c]

Source