TRABECTEDIN

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC L01CX01
UNII ID0YZQ2TCP
EPA CompTox DTXSID2046880

Structure

InChI Key PKVRCIRHQMSYJX-AIFWHQITSA-N
Smiles COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4
InChI
InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23-,29+,30+,36+,37-,39+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H43N3O11S
Molecular Weight 761.85
AlogP 3.41
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 168.72
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 54.0

Pharmacology

Mechanism of Action Action Reference
DNA inhibitor INHIBITOR DailyMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- 6 - - -

Related Entries

Cross References

Resources Reference
ChEBI 84050
ChEMBL CHEMBL450449
DrugBank DB05109
DrugCentral 4633
FDA SRS ID0YZQ2TCP
Human Metabolome Database HMDB0015609
Guide to Pharmacology 2774
PDB ECT
PharmGKB PA165958349
PubChem 108150
SureChEMBL SCHEMBL12119916
ZINC ZINC000150338708
CONTENTS