ACLARUBICIN

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC L01DB04
UNII 74KXF8I502
EPA CompTox DTXSID1022554

Structure

InChI Key USZYSDMBJDPRIF-SVEJIMAYSA-N
Smiles CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC
InChI
InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H53NO15
Molecular Weight 811.88
AlogP 3.16
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 217.05
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 58.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 95.52-107.12
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 95.52-107.12
Homo sapiens
- 40-137 - - -

Related Entries

Cross References

Resources Reference
ChEBI 77980
ChEMBL CHEMBL502620
DrugBank DB11617
DrugCentral 80
FDA SRS 74KXF8I502
KEGG C18638
PubChem 451415
SureChEMBL SCHEMBL4532
ZINC ZINC000085537142
CONTENTS