4-(3-((2-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-2-oxoethyl)thio)-4H-1,2,4-triazol-4-yl)benzonitrile

ID: ALA4752735

Chembl Id: CHEMBL4752735

PubChem CID: 162652676

Max Phase: Preclinical

Molecular Formula: C19H14N4O3S

Molecular Weight: 378.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(-n2cnnc2SCC(=O)c2ccc3c(c2)OCCO3)cc1

Standard InChI:  InChI=1S/C19H14N4O3S/c20-10-13-1-4-15(5-2-13)23-12-21-22-19(23)27-11-16(24)14-3-6-17-18(9-14)26-8-7-25-17/h1-6,9,12H,7-8,11H2

Standard InChI Key:  NIMHMSHYBHECPN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4752735

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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: 378.41

Molecular Weight (Monoisotopic): 378.0787

AlogP: 2.89

#Rotatable Bonds: 5

Polar Surface Area: 90.03

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.53

CX Basic pKa: 1.32

CX LogP: 2.38

CX LogD: 2.38

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: -2.26

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