(E)-1-Phenyl-3-(4-phenylfuroxan-3-yl)-2-propenone

ID: ALA3775822

Chembl Id: CHEMBL3775822

PubChem CID: 127033558

Max Phase: Preclinical

Molecular Formula: C17H12N2O3

Molecular Weight: 292.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1c(-c2ccccc2)no[n+]1[O-])c1ccccc1

Standard InChI:  InChI=1S/C17H12N2O3/c20-16(13-7-3-1-4-8-13)12-11-15-17(18-22-19(15)21)14-9-5-2-6-10-14/h1-12H/b12-11+

Standard InChI Key:  MAGXTZWQHXILQG-VAWYXSNFSA-N

Alternative Forms

1. Parent:

   

   ALA3775822

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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: 292.29

Molecular Weight (Monoisotopic): 292.0848

AlogP: 2.87

#Rotatable Bonds: 4

Polar Surface Area: 70.04

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.36

CX LogD: 2.36

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.42

Np Likeness Score: -0.47

References

1. Cabrera M, Mastandrea I, Otero G, Cerecetto H, González M..  (2016)  In vivo phase II-enzymes inducers, as potential chemopreventive agents, based on the chalcone and furoxan skeletons.,  24  (8): [PMID:26970663] [10.1016/j.bmc.2016.02.041]

Source

Source(1):

• Scientific Literature