ZOTAROLIMUS

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: H4GXR80IZE

Structure
InChI Key CGTADGCBEXYWNE-JUKNQOCSSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR FK506-binding protein 1A 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
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Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 135897
ChEMBL CHEMBL219410
DrugCentral 2949
EPA CompTox DTXSID50873387
FDA SRS H4GXR80IZE
Guide to Pharmacology 7974
PubChem 9876378
SureChEMBL SCHEMBL67389
ZINC ZINC000169677012
CONTENTS