3-(5-(2-(1H-benzo[d]imidazol-2-ylamino)-2-oxoethylthio)-4H-1,2,4-triazol-3-yl)propanoic acid

ID: ALA3577972

Chembl Id: CHEMBL3577972

PubChem CID: 122178142

Max Phase: Preclinical

Molecular Formula: C14H14N6O3S

Molecular Weight: 346.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CCc1nnc(SCC(=O)Nc2nc3ccccc3[nH]2)[nH]1

Standard InChI:  InChI=1S/C14H14N6O3S/c21-11(18-13-15-8-3-1-2-4-9(8)16-13)7-24-14-17-10(19-20-14)5-6-12(22)23/h1-4H,5-7H2,(H,22,23)(H,17,19,20)(H2,15,16,18,21)

Standard InChI Key:  AYNHJIYAWYYPKT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3577972

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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: 346.37

Molecular Weight (Monoisotopic): 346.0848

AlogP: 1.43

#Rotatable Bonds: 7

Polar Surface Area: 136.65

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.47

CX Basic pKa: 2.50

CX LogP: 0.45

CX LogD: -2.71

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.47

Np Likeness Score: -1.80

References

1. Yang SK, Kang JS, Oelschlaeger P, Yang KW..  (2015)  Azolylthioacetamide: A Highly Promising Scaffold for the Development of Metallo-β-lactamase Inhibitors.,  6  (4): [PMID:25893049] [10.1021/ml500534c]

Source

Source(1):

• Scientific Literature