ID: ALA2260086

Max Phase: Preclinical

Molecular Formula: C29H30Cl2O8

Molecular Weight: 577.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CCCl)c(OCC)c2)ccc1OC(=O)CCCl

Standard InChI:  InChI=1S/C29H30Cl2O8/c1-3-36-26-17-20(7-11-24(26)38-28(34)13-15-30)5-9-22(32)19-23(33)10-6-21-8-12-25(27(18-21)37-4-2)39-29(35)14-16-31/h5-12,17-18H,3-4,13-16,19H2,1-2H3/b9-5+,10-6+

Standard InChI Key:  ZJWVTUKFWUMRFK-NXZHAISVSA-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: 577.46

Molecular Weight (Monoisotopic): 576.1318

AlogP: 5.81

#Rotatable Bonds: 16

Polar Surface Area: 105.20

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.63

CX Basic pKa:

CX LogP: 6.21

CX LogD: 6.21

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.08

Np Likeness Score: 0.13

References

1. Al-Wabli RI, AboulWafa OM, Youssef KM.  (2012)  Synthesis of curcumin and ethylcurcumin bioconjugates as potential antitumor agents,  21  (6): [10.1007/s00044-011-9587-3]

Source

Source(1):

• Scientific Literature