(E)-1-(3-Bromo-5-chloro-2-hydroxyphenyl)-3-phenylprop-2-en-1-one

ID: ALA1765518

Chembl Id: CHEMBL1765518

PubChem CID: 5969085

Max Phase: Preclinical

Molecular Formula: C15H10BrClO2

Molecular Weight: 337.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccccc1)c1cc(Cl)cc(Br)c1O

Standard InChI:  InChI=1S/C15H10BrClO2/c16-13-9-11(17)8-12(15(13)19)14(18)7-6-10-4-2-1-3-5-10/h1-9,19H/b7-6+

Standard InChI Key:  HVXYPRBDZPRCGP-VOTSOKGWSA-N

Alternative Forms

1. Parent:

   

   ALA1765518

   3'-Bromo-5'-chloro-2'-hydroxychalcone

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: 337.60

Molecular Weight (Monoisotopic): 335.9553

AlogP: 4.70

#Rotatable Bonds: 3

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.34

CX Basic pKa: ┄

CX LogP: 5.61

CX LogD: 3.84

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.65

Np Likeness Score: -0.19

References

1. Dyrager C, Wickström M, Fridén-Saxin M, Friberg A, Dahlén K, Wallén EA, Gullbo J, Grøtli M, Luthman K..  (2011)  Inhibitors and promoters of tubulin polymerization: synthesis and biological evaluation of chalcones and related dienones as potential anticancer agents.,  19  (8): [PMID:21459004] [10.1016/j.bmc.2011.03.005]

Source

Source(1):

• Scientific Literature