2-(4-(2-((4-Isopropyl-4H-1,2,4-triazol-3-yl)thio)acetyl)phenoxy)acetonitrile

ID: ALA4785867

Chembl Id: CHEMBL4785867

PubChem CID: 162667984

Max Phase: Preclinical

Molecular Formula: C15H16N4O2S

Molecular Weight: 316.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)n1cnnc1SCC(=O)c1ccc(OCC#N)cc1

Standard InChI:  InChI=1S/C15H16N4O2S/c1-11(2)19-10-17-18-15(19)22-9-14(20)12-3-5-13(6-4-12)21-8-7-16/h3-6,10-11H,8-9H2,1-2H3

Standard InChI Key:  UEYBETSTSQHZBS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4785867

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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: 316.39

Molecular Weight (Monoisotopic): 316.0994

AlogP: 2.74

#Rotatable Bonds: 7

Polar Surface Area: 80.80

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.69

CX Basic pKa: 1.70

CX LogP: 1.50

CX LogD: 1.50

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.58

Np Likeness Score: -2.55

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