(1Z,4E)-1-(3-Bromo-5-chloro-2-hydroxyphenyl)-1-hydroxy-5-phenylpenta-1,4-dien-3-one

ID: ALA1765526

Chembl Id: CHEMBL1765526

PubChem CID: 54585206

Max Phase: Preclinical

Molecular Formula: C17H12BrClO3

Molecular Weight: 379.64

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H12BrClO3/c18-15-9-12(19)8-14(17(15)22)16(21)10-13(20)7-6-11-4-2-1-3-5-11/h1-10,21-22H/b7-6+,16-10-

Standard InChI Key:  DYCYBRCJSMGYQQ-OCSBKKPVSA-N

Alternative Forms

1. Parent:

   

   ALA1765526

   (1Z,4E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-1-hydroxy-5-phenylpenta-1,4-dien-3-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: 379.64

Molecular Weight (Monoisotopic): 377.9658

AlogP: 4.99

#Rotatable Bonds: 4

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.21

CX Basic pKa: ┄

CX LogP: 5.14

CX LogD: 2.90

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.58

Np Likeness Score: 0.09

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