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

ID: ALA4059922

Chembl Id: CHEMBL4059922

PubChem CID: 137637949

Max Phase: Preclinical

Molecular Formula: C18H16N2O9S

Molecular Weight: 436.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccc(O)c(O)c1)OCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1

Standard InChI:  InChI=1S/C18H16N2O9S/c21-14-7-6-12(10-15(14)22)11-16(23)27-8-9-28-17-18(20(24)29-19-17)30(25,26)13-4-2-1-3-5-13/h1-7,10,21-22H,8-9,11H2

Standard InChI Key:  KOEBAZMIXHPQEC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4059922

   ---

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: 436.40

Molecular Weight (Monoisotopic): 436.0577

AlogP: 0.72

#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: 9.27

CX Basic pKa: ┄

CX LogP: 0.93

CX LogD: 0.93

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.22

Np Likeness Score: -0.59

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