(Z)-5-(2,4-dimethylphenyl)-3-(4-methyl-3-nitrobenzylidene)furan-2(3H)-one

ID: ALA4447041

Chembl Id: CHEMBL4447041

PubChem CID: 2277448

Max Phase: Preclinical

Molecular Formula: C20H17NO4

Molecular Weight: 335.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(C2=C/C(=C/c3ccc(C)c([N+](=O)[O-])c3)C(=O)O2)c(C)c1

Standard InChI:  InChI=1S/C20H17NO4/c1-12-4-7-17(14(3)8-12)19-11-16(20(22)25-19)9-15-6-5-13(2)18(10-15)21(23)24/h4-11H,1-3H3/b16-9-

Standard InChI Key:  CIWOSHOAHHIHRM-SXGWCWSVSA-N

Alternative Forms

1. Parent:

   

   ALA4447041

   (3Z)-5-(2,4-Dimethylphenyl)-3-[(4-methyl-3-nitrophenyl)methylidene]-2,3-dihydrofuran-2-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 335.36

Molecular Weight (Monoisotopic): 335.1158

AlogP: 4.50

#Rotatable Bonds: 3

Polar Surface Area: 69.44

Molecular Species: ┄

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.37

CX LogD: 5.37

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.36

Np Likeness Score: -0.64

References

1.  (2012)  Entpd5 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data