4-(2-(Cinnamoyloxy)ethoxy)-3-(phenylsulfonyl)-1,2,5-oxadiazole 2-oxide

ID: ALA4093404

Chembl Id: CHEMBL4093404

PubChem CID: 137654234

Max Phase: Preclinical

Molecular Formula: C19H16N2O7S

Molecular Weight: 416.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccccc1)OCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1

Standard InChI:  InChI=1S/C19H16N2O7S/c22-17(12-11-15-7-3-1-4-8-15)26-13-14-27-18-19(21(23)28-20-18)29(24,25)16-9-5-2-6-10-16/h1-12H,13-14H2/b12-11+

Standard InChI Key:  AMTZENDLASYYIW-VAWYXSNFSA-N

Alternative Forms

1. Parent:

   

   ALA4093404

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 416.41

Molecular Weight (Monoisotopic): 416.0678

AlogP: 1.78

#Rotatable Bonds: 8

Polar Surface Area: 122.64

Molecular Species: ┄

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.93

CX LogD: 2.93

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.24

Np Likeness Score: -0.68

References

1. Xie Y, Yang Y, Li S, Xu Y, Lu W, Chen Z, Yang G, Li Y, Cao Y, Bian X..  (2017)  Phenylsulfonylfuroxan NO-donor phenols: Synthesis and multifunctional activities evaluation.,  25  (16): [PMID:28651914] [10.1016/j.bmc.2017.06.023]

Source

Source(1):

• Scientific Literature