PIRARUBICIN

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: Parent
ATC: L01DB08
UNII: D58G680W0G

Structure
InChI Key KMSKQZKKOZQFFG-HSUXVGOQSA-N
Smile 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

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Carcinoma, Hepatocellular 3 D006528 ClinicalTrials
Breast Neoplasms 3 D001943 ClinicalTrials
Precursor Cell Lymphoblastic Leukemia-Lymphoma 2 D054198 ClinicalTrials
Lymphoma 2 D008223 ClinicalTrials
Sarcoma 2 D012509 ClinicalTrials

Related Entries

MCS

Scaffolds

UNKNOWN

Cross References

Resources Reference
CAS NUMBER 72496-41-4
ChEBI 94770
ChEMBL CHEMBL2354444
DrugBank DB11616
DrugCentral 2198
EPA CompTox DTXSID2046755
FDA SRS D58G680W0G
PubChem 11296583
SureChEMBL SCHEMBL8323
ZINC ZINC000014087429
CONTENTS