ID: ALA2260085

Max Phase: Preclinical

Molecular Formula: C27H26Cl2O8

Molecular Weight: 549.40

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C27H26Cl2O8/c1-3-34-24-13-18(7-11-22(24)36-26(32)16-28)5-9-20(30)15-21(31)10-6-19-8-12-23(37-27(33)17-29)25(14-19)35-4-2/h5-14H,3-4,15-17H2,1-2H3/b9-5+,10-6+

Standard InChI Key:  CAJJDBFUDHWMOK-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: 549.40

Molecular Weight (Monoisotopic): 548.1005

AlogP: 5.03

#Rotatable Bonds: 14

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: 5.73

CX LogD: 5.73

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.11

Np Likeness Score: 0.17

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