1-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-2-((1-methyl-1H-imidazol-2-yl)thio)ethan-1-one

ID: ALA4743093

Chembl Id: CHEMBL4743093

PubChem CID: 5306472

Max Phase: Preclinical

Molecular Formula: C14H14N2O3S

Molecular Weight: 290.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1ccnc1SCC(=O)c1ccc2c(c1)OCCO2

Standard InChI:  InChI=1S/C14H14N2O3S/c1-16-5-4-15-14(16)20-9-11(17)10-2-3-12-13(8-10)19-7-6-18-12/h2-5,8H,6-7,9H2,1H3

Standard InChI Key:  CXNAGUKJFXNYTN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4743093

   1-Ethanone, 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1-methyl-1H-imidazol-2-yl)thio]-

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: 290.34

Molecular Weight (Monoisotopic): 290.0725

AlogP: 2.17

#Rotatable Bonds: 4

Polar Surface Area: 53.35

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.71

CX Basic pKa: 4.98

CX LogP: 1.82

CX LogD: 1.82

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.64

Np Likeness Score: -1.96

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