(E)-1-(3-Bromo-5-chloro-2-hydroxyphenyl)-3-(4-diethylaminophenyl)prop-2-en-1-one

ID: ALA1765519

Chembl Id: CHEMBL1765519

PubChem CID: 52920860

Max Phase: Preclinical

Molecular Formula: C19H19BrClNO2

Molecular Weight: 408.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)c1ccc(/C=C/C(=O)c2cc(Cl)cc(Br)c2O)cc1

Standard InChI:  InChI=1S/C19H19BrClNO2/c1-3-22(4-2)15-8-5-13(6-9-15)7-10-18(23)16-11-14(21)12-17(20)19(16)24/h5-12,24H,3-4H2,1-2H3/b10-7+

Standard InChI Key:  LQLDUUGKUWMLCX-JXMROGBWSA-N

Alternative Forms

1. Parent:

   

   ALA1765519

   (E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[4-(diethylamino)phenyl]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: 408.72

Molecular Weight (Monoisotopic): 407.0288

AlogP: 5.55

#Rotatable Bonds: 6

Polar Surface Area: 40.54

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.14

CX Basic pKa: 5.77

CX LogP: 5.69

CX LogD: 4.71

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.50

Np Likeness Score: -0.64

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