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

ID: ALA3577975

Chembl Id: CHEMBL3577975

PubChem CID: 122178145

Max Phase: Preclinical

Molecular Formula: C15H16N6O3S

Molecular Weight: 360.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CCCc1nnc(SCC(=O)Nc2nc3ccccc3[nH]2)[nH]1

Standard InChI:  InChI=1S/C15H16N6O3S/c22-12(19-14-16-9-4-1-2-5-10(9)17-14)8-25-15-18-11(20-21-15)6-3-7-13(23)24/h1-2,4-5H,3,6-8H2,(H,23,24)(H,18,20,21)(H2,16,17,19,22)

Standard InChI Key:  GETYVACCAXDILB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3577975

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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: 360.40

Molecular Weight (Monoisotopic): 360.1005

AlogP: 1.82

#Rotatable Bonds: 8

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: 3.73

CX Basic pKa: 2.52

CX LogP: 0.95

CX LogD: -2.18

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.45

Np Likeness Score: -1.71

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