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

ID: ALA4744124

Chembl Id: CHEMBL4744124

PubChem CID: 162646196

Max Phase: Preclinical

Molecular Formula: C13H12N2O3S

Molecular Weight: 276.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CSc1ncc[nH]1)c1ccc2c(c1)OCCO2

Standard InChI:  InChI=1S/C13H12N2O3S/c16-10(8-19-13-14-3-4-15-13)9-1-2-11-12(7-9)18-6-5-17-11/h1-4,7H,5-6,8H2,(H,14,15)

Standard InChI Key:  JLROUDNLHNBCMW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4744124

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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: 276.32

Molecular Weight (Monoisotopic): 276.0569

AlogP: 2.16

#Rotatable Bonds: 4

Polar Surface Area: 64.21

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.55

CX Basic pKa: 5.35

CX LogP: 1.60

CX LogD: 1.60

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.68

Np Likeness Score: -1.59

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