(E)-2,4,6-trimethoxystyryl-4-methoxybenzylsulfone

ID: ALA254849

Chembl Id: CHEMBL254849

PubChem CID: 10177683

Max Phase: Preclinical

Molecular Formula: C19H22O6S

Molecular Weight: 378.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)cc1

Standard InChI:  InChI=1S/C19H22O6S/c1-22-15-7-5-14(6-8-15)13-26(20,21)10-9-17-18(24-3)11-16(23-2)12-19(17)25-4/h5-12H,13H2,1-4H3/b10-9+

Standard InChI Key:  PKJIMDZRAFWKBI-MDZDMXLPSA-N

Alternative Forms

1. Parent:

   

   ALA254849

   1,3,5-trimethoxy-2-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene

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: 378.45

Molecular Weight (Monoisotopic): 378.1137

AlogP: 3.31

#Rotatable Bonds: 8

Polar Surface Area: 71.06

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.28

CX LogD: 2.28

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.70

Np Likeness Score: -0.09

References

1. Reddy MV, Mallireddigari MR, Cosenza SC, Pallela VR, Iqbal NM, Robell KA, Kang AD, Reddy EP..  (2008)  Design, synthesis, and biological evaluation of (E)-styrylbenzylsulfones as novel anticancer agents.,  51  (1): [PMID:18088089] [10.1021/jm701077b]

Source

Source(1):

• Scientific Literature