4-((3,5-Dihydroxy-2-(3-methylbutanoyl)phenoxy)methyl)-3-phenyl-furoxan

ID: ALA3984647

Chembl Id: CHEMBL3984647

PubChem CID: 134156508

Max Phase: Preclinical

Molecular Formula: C20H20N2O6

Molecular Weight: 384.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CC(=O)c1c(O)cc(O)cc1OCc1c(-c2ccccc2)no[n+]1[O-]

Standard InChI:  InChI=1S/C20H20N2O6/c1-12(2)8-16(24)19-17(25)9-14(23)10-18(19)27-11-15-20(21-28-22(15)26)13-6-4-3-5-7-13/h3-7,9-10,12,23,25H,8,11H2,1-2H3

Standard InChI Key:  IBNCTUYUYWIPHP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3984647

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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: 384.39

Molecular Weight (Monoisotopic): 384.1321

AlogP: 3.19

#Rotatable Bonds: 7

Polar Surface Area: 119.73

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.91

CX Basic pKa: ┄

CX LogP: 2.62

CX LogD: 2.51

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.47

Np Likeness Score: 0.32

References

1. Wang YD, Bao XQ, Xu S, Yu WW, Cao SN, Hu JP, Li Y, Wang XL, Zhang D, Yu SS..  (2016)  A Novel Parkinson's Disease Drug Candidate with Potent Anti-neuroinflammatory Effects through the Src Signaling Pathway.,  59  (19): [PMID:27617803] [10.1021/acs.jmedchem.6b00976]

Source

Source(1):

• Scientific Literature