ID: ALA2260087

Max Phase: Preclinical

Molecular Formula: C45H54N2O8

Molecular Weight: 750.93

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CNC34CC5CC(CC(C5)C3)C4)c(OC)c2)ccc1OC(=O)CNC12CC3CC(CC(C3)C1)C2

Standard InChI:  InChI=1S/C45H54N2O8/c1-52-40-17-28(5-9-38(40)54-42(50)26-46-44-20-30-11-31(21-44)13-32(12-30)22-44)3-7-36(48)19-37(49)8-4-29-6-10-39(41(18-29)53-2)55-43(51)27-47-45-23-33-14-34(24-45)16-35(15-33)25-45/h3-10,17-18,30-35,46-47H,11-16,19-27H2,1-2H3/b7-3+,8-4+

Standard InChI Key:  JWNPJLWRAGJJQH-FCXRPNKRSA-N

Associated Targets(Human)

DNA topoisomerase II alpha 6317 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

DNA topoisomerase I 7553 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

SK-OV-3 52876 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

BT-549 31254 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

KB 17409 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

SK-MEL 619 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

LLC-PK1 2135 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Vero 26788 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 750.93Molecular Weight (Monoisotopic): 750.3880AlogP: 6.89#Rotatable Bonds: 16
Polar Surface Area: 129.26Molecular Species: NEUTRALHBA: 10HBD: 2
#RO5 Violations: 2HBA (Lipinski): 10HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 9.63CX Basic pKa: 7.01CX LogP: 7.15CX LogD: 6.98
Aromatic Rings: 2Heavy Atoms: 55QED Weighted: 0.08Np 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