ID: ALA2260074

Max Phase: Preclinical

Molecular Formula: C47H58N2O8

Molecular Weight: 778.99

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CCNC34CC5CC(CC(C5)C3)C4)c(OC)c2)ccc1OC(=O)CCNC12CC3CC(CC(C3)C1)C2

Standard InChI:  InChI=1S/C47H58N2O8/c1-54-42-21-30(5-9-40(42)56-44(52)11-13-48-46-24-32-15-33(25-46)17-34(16-32)26-46)3-7-38(50)23-39(51)8-4-31-6-10-41(43(22-31)55-2)57-45(53)12-14-49-47-27-35-18-36(28-47)20-37(19-35)29-47/h3-10,21-22,32-37,48-49H,11-20,23-29H2,1-2H3/b7-3+,8-4+

Standard InChI Key:  KBUQBEMVFXNYAX-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: 778.99

Molecular Weight (Monoisotopic): 778.4193

AlogP: 7.67

#Rotatable Bonds: 18

Polar Surface Area: 129.26

Molecular Species: BASE

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.46

CX Basic pKa: 10.59

CX LogP: 6.23

CX LogD: 2.23

Aromatic Rings: 2

Heavy Atoms: 57

QED Weighted: 0.07

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