ID: ALA252659

Max Phase: Preclinical

Molecular Formula: C17H16O

Molecular Weight: 236.31

Molecule Type: Small molecule

Representations

Synonyms (1): 4,4'-Dimethylchalcone
Synonyms from Alternative Forms(1):

Canonical SMILES:  Cc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1

Standard InChI:  InChI=1S/C17H16O/c1-13-3-7-15(8-4-13)9-12-17(18)16-10-5-14(2)6-11-16/h3-12H,1-2H3/b12-9+

Standard InChI Key:  DTEBZGKINVACPT-FMIVXFBMSA-N

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

Properties

Molecular Weight: 236.31

Molecular Weight (Monoisotopic): 236.1201

AlogP: 4.20

#Rotatable Bonds: 3

Polar Surface Area: 17.07

Molecular Species:

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.92

CX LogD: 4.92

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.58

Np Likeness Score: -0.20

References

1. Nowakowska Z..  (2007)  A review of anti-infective and anti-inflammatory chalcones.,  42  (2): [PMID:17112640] [10.1016/j.ejmech.2006.09.019]

2. Ducki S, Rennison D, Woo M, Kendall A, Chabert JF, McGown AT, Lawrence NJ..  (2009)  Combretastatin-like chalcones as inhibitors of microtubule polymerization. Part 1: synthesis and biological evaluation of antivascular activity.,  17  (22): [PMID:19837593] [10.1016/j.bmc.2009.09.039]

3. PubChem BioAssay data set, 

4. Wani MY, Bhat AR, Azam A, Lee DH, Choi I, Athar F..  (2012)  Synthesis and in vitro evaluation of novel tetrazole embedded 1,3,5-trisubstituted pyrazoline derivatives as Entamoeba histolytica growth inhibitors.,  54  [PMID:22658085] [10.1016/j.ejmech.2012.03.049]

5. Shakil NA, Singh MK, Sathiyendiran M, Kumar J, Padaria JC..  (2013)  Microwave synthesis, characterization and bio-efficacy evaluation of novel chalcone based 6-carbethoxy-2-cyclohexen-1-one and 2H-indazol-3-ol derivatives.,  59  [PMID:23229055] [10.1016/j.ejmech.2012.10.038]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays