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

ID: ALA4074411

Chembl Id: CHEMBL4074411

PubChem CID: 137640971

Max Phase: Preclinical

Molecular Formula: C19H16N2O8S

Molecular Weight: 432.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc(O)cc1)OCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1

Standard InChI:  InChI=1S/C19H16N2O8S/c22-15-9-6-14(7-10-15)8-11-17(23)27-12-13-28-18-19(21(24)29-20-18)30(25,26)16-4-2-1-3-5-16/h1-11,22H,12-13H2/b11-8+

Standard InChI Key:  RXURKLWUHINATE-DHZHZOJOSA-N

Alternative Forms

1. Parent:

   

   ALA4074411

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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: 432.41

Molecular Weight (Monoisotopic): 432.0627

AlogP: 1.48

#Rotatable Bonds: 8

Polar Surface Area: 142.87

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.40

CX Basic pKa: ┄

CX LogP: 2.64

CX LogD: 2.64

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.24

Np Likeness Score: -0.48

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