PIRARUBICIN

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Synonyms
Status
Molecule Category Free-form
ATC L01DB08
UNII D58G680W0G
EPA CompTox DTXSID2046755

Structure

InChI Key KMSKQZKKOZQFFG-YXRRJAAWSA-N
Smiles COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1
InChI
InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19-,21+,22-,31+,32-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H37NO12
Molecular Weight 627.64
AlogP 1.55
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 204.3
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 45.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- 22-23 - - -

Related Entries

Cross References

Resources Reference
ChEBI 94770
ChEMBL CHEMBL2354444
DrugBank DB11616
DrugCentral 2198
FDA SRS D58G680W0G
PubChem 11296583
SureChEMBL SCHEMBL8323
ZINC ZINC000014087429
CONTENTS