ZOTAROLIMUS

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Synonyms
Status
Molecule Category Free-form
UNII H4GXR80IZE
EPA CompTox DTXSID50873387

Structure

InChI Key CGTADGCBEXYWNE-JUKNQOCSSA-N
Smiles CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@H](n3cnnn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChI
InChI=1S/C52H79N5O12/c1-31-16-12-11-13-17-32(2)43(65-8)28-39-21-19-37(7)52(64,69-39)49(61)50(62)56-23-15-14-18-41(56)51(63)68-44(34(4)26-38-20-22-40(45(27-38)66-9)57-30-53-54-55-57)29-42(58)33(3)25-36(6)47(60)48(67-10)46(59)35(5)24-31/h11-13,16-17,25,30-31,33-35,37-41,43-45,47-48,60,64H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,32-17+,36-25+/t31-,33-,34-,35-,37-,38+,39+,40+,41+,43+,44+,45-,47-,48+,52-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C52H79N5O12
Molecular Weight 966.23
AlogP 6.05
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 218.8
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 69.0

Pharmacology

Mechanism of Action Action Reference
FK506-binding protein 1A inhibitor INHIBITOR PubMed FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase PIKK family Atypical protein kinase FRAP subfamily
- 3.3 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2-3.3 - - -

Target Conservation

Protein: FK506-binding protein 1A
Description: Peptidyl-prolyl cis-trans isomerase FKBP1A
Organism : Homo sapiens
P62942 ENSG00000088832

Related Entries

Cross References

Resources Reference
ChEBI 135897
ChEMBL CHEMBL219410
DrugCentral 2949
FDA SRS H4GXR80IZE
Guide to Pharmacology 7974
PubChem 9876378
SureChEMBL SCHEMBL67389
ZINC ZINC000169677012
CONTENTS