(E)-3-(biphenyl-4-yl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one

ID: ALA2297199

Chembl Id: CHEMBL2297199

PubChem CID: 76327652

Max Phase: Preclinical

Molecular Formula: C21H18O2

Molecular Weight: 302.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=O)/C=C/c2ccc(-c3ccccc3)cc2)c(C)o1

Standard InChI:  InChI=1S/C21H18O2/c1-15-14-20(16(2)23-15)21(22)13-10-17-8-11-19(12-9-17)18-6-4-3-5-7-18/h3-14H,1-2H3/b13-10+

Standard InChI Key:  JLHZRVBPCCDDDD-JLHYYAGUSA-N

Alternative Forms

1. Parent:

   

   ALA2297199

   (E)-1-(2,5-dimethylfuran-3-yl)-3-(4-phenylphenyl)prop-2-en-1-one

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: 302.37

Molecular Weight (Monoisotopic): 302.1307

AlogP: 5.46

#Rotatable Bonds: 4

Polar Surface Area: 30.21

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.08

CX LogD: 5.08

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.47

Np Likeness Score: -0.30

References

1. Raj CGD, Sarojini BK, Hegde S, Sreenivasa S, Ravikumar YS, Bhanuprakash V, Revanaiah Y, Ragavendra R.  (2013)  In vitro biological activities of new heterocyclic chalcone derivatives,  22  (5): [10.1007/s00044-012-0193-9]

Source

Source(1):

• Scientific Literature