ID: ALA2260084

Max Phase: Preclinical

Molecular Formula: C25H22Cl2O8

Molecular Weight: 521.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CCl)c(OC)c2)ccc1OC(=O)CCl

Standard InChI:  InChI=1S/C25H22Cl2O8/c1-32-22-11-16(5-9-20(22)34-24(30)14-26)3-7-18(28)13-19(29)8-4-17-6-10-21(23(12-17)33-2)35-25(31)15-27/h3-12H,13-15H2,1-2H3/b7-3+,8-4+

Standard InChI Key:  YVHQRPMIUVALCP-FCXRPNKRSA-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: 521.35

Molecular Weight (Monoisotopic): 520.0692

AlogP: 4.25

#Rotatable Bonds: 12

Polar Surface Area: 105.20

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.63

CX Basic pKa:

CX LogP: 5.02

CX LogD: 5.02

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.13

Np Likeness Score: 0.33

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