ID: ALA2260090

Max Phase: Preclinical

Molecular Formula: C29H32Cl2N2O8

Molecular Weight: 607.49

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C29H32Cl2N2O8/c1-38-26-15-20(5-9-24(26)40-28(36)18-32-13-11-30)3-7-22(34)17-23(35)8-4-21-6-10-25(27(16-21)39-2)41-29(37)19-33-14-12-31/h3-10,15-16,32-33H,11-14,17-19H2,1-2H3/b7-3+,8-4+

Standard InChI Key:  VGKYSYAIHJPKFU-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: 607.49

Molecular Weight (Monoisotopic): 606.1536

AlogP: 3.43

#Rotatable Bonds: 18

Polar Surface Area: 129.26

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.63

CX Basic pKa: 5.36

CX LogP: 4.29

CX LogD: 4.29

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.06

Np Likeness Score: 0.19

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