Ethyl 2-(4-(2-((4-isopropyl-4H-1,2,4-triazol-3-yl)thio)acetyl)phenoxy)acetate

ID: ALA4759795

Chembl Id: CHEMBL4759795

PubChem CID: 162658193

Max Phase: Preclinical

Molecular Formula: C17H21N3O4S

Molecular Weight: 363.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)COc1ccc(C(=O)CSc2nncn2C(C)C)cc1

Standard InChI:  InChI=1S/C17H21N3O4S/c1-4-23-16(22)9-24-14-7-5-13(6-8-14)15(21)10-25-17-19-18-11-20(17)12(2)3/h5-8,11-12H,4,9-10H2,1-3H3

Standard InChI Key:  WJWLAJLLJNFPAV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4759795

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 363.44

Molecular Weight (Monoisotopic): 363.1253

AlogP: 2.78

#Rotatable Bonds: 9

Polar Surface Area: 83.31

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.69

CX Basic pKa: 1.70

CX LogP: 1.95

CX LogD: 1.95

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.38

Np Likeness Score: -2.08

References

1. Fonović UP,Knez D,Hrast M,Zidar N,Proj M,Gobec S,Kos J.  (2020)  Structure-activity relationships of triazole-benzodioxine inhibitors of cathepsin X.,  193  [PMID:32208223] [10.1016/j.ejmech.2020.112218]

Source

Source(1):

• Scientific Literature