1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-((4-isopropyl-4H-1,2,4-triazol-3-yl)thio)ethan-1-one

ID: ALA4798763

Chembl Id: CHEMBL4798763

PubChem CID: 4819173

Max Phase: Preclinical

Molecular Formula: C15H17N3O3S

Molecular Weight: 319.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)n1cnnc1SCC(=O)c1ccc2c(c1)OCCO2

Standard InChI:  InChI=1S/C15H17N3O3S/c1-10(2)18-9-16-17-15(18)22-8-12(19)11-3-4-13-14(7-11)21-6-5-20-13/h3-4,7,9-10H,5-6,8H2,1-2H3

Standard InChI Key:  MAPGFLOHGFHEOG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4798763

   Cathepsin X inhibitor Z9

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: 319.39

Molecular Weight (Monoisotopic): 319.0991

AlogP: 2.61

#Rotatable Bonds: 5

Polar Surface Area: 66.24

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.56

CX Basic pKa: 1.70

CX LogP: 1.64

CX LogD: 1.64

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.62

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