2-(2-((2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-oxoethyl)thio)-1H-imidazol-1-yl)acetonitrile

ID: ALA4754916

Chembl Id: CHEMBL4754916

PubChem CID: 162654727

Max Phase: Preclinical

Molecular Formula: C15H13N3O3S

Molecular Weight: 315.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#CCn1ccnc1SCC(=O)c1ccc2c(c1)OCCO2

Standard InChI:  InChI=1S/C15H13N3O3S/c16-3-5-18-6-4-17-15(18)22-10-12(19)11-1-2-13-14(9-11)21-8-7-20-13/h1-2,4,6,9H,5,7-8,10H2

Standard InChI Key:  PTNGAXZNCFUKJN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4754916

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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: 315.35

Molecular Weight (Monoisotopic): 315.0678

AlogP: 2.15

#Rotatable Bonds: 5

Polar Surface Area: 77.14

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.28

CX Basic pKa: 3.72

CX LogP: 1.36

CX LogD: 1.36

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.62

Np Likeness Score: -1.94

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