(E)-4-(2-((3-(3,4-Dihydroxyphenyl)acryloyl)oxy)ethoxy)-3-(phenylsulfonyl)-1,2,5-oxadiazole 2-oxide

ID: ALA4060853

Chembl Id: CHEMBL4060853

PubChem CID: 137637258

Max Phase: Preclinical

Molecular Formula: C19H16N2O9S

Molecular Weight: 448.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc(O)c(O)c1)OCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1

Standard InChI:  InChI=1S/C19H16N2O9S/c22-15-8-6-13(12-16(15)23)7-9-17(24)28-10-11-29-18-19(21(25)30-20-18)31(26,27)14-4-2-1-3-5-14/h1-9,12,22-23H,10-11H2/b9-7+

Standard InChI Key:  DILGXCANUIUKIK-VQHVLOKHSA-N

Alternative Forms

1. Parent:

   

   ALA4060853

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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: 448.41

Molecular Weight (Monoisotopic): 448.0577

AlogP: 1.19

#Rotatable Bonds: 8

Polar Surface Area: 163.10

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.21

CX Basic pKa: ┄

CX LogP: 2.36

CX LogD: 2.35

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.17

Np Likeness Score: -0.32

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