1-((4-Isopropyl-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one

ID: ALA4747196

Chembl Id: CHEMBL4747196

PubChem CID: 52138314

Max Phase: Preclinical

Molecular Formula: C11H19N3OS

Molecular Weight: 241.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)n1cnnc1SCC(=O)C(C)(C)C

Standard InChI:  InChI=1S/C11H19N3OS/c1-8(2)14-7-12-13-10(14)16-6-9(15)11(3,4)5/h7-8H,6H2,1-5H3

Standard InChI Key:  KALOLRJNBXFELB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4747196

   3,3-Dimethyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one

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: 241.36

Molecular Weight (Monoisotopic): 241.1249

AlogP: 2.57

#Rotatable Bonds: 4

Polar Surface Area: 47.78

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.70

CX LogP: 2.50

CX LogD: 2.50

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.76

Np Likeness Score: -2.41

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