ridaforolimus   

GtoPdb Ligand ID: 7884

Synonyms: AP-23573 | AP23573 | deforolimus | MK-8669
Compound class: Synthetic organic
Comment: Ridaforolimus is an investigational targeted and small-molecule inhibitor of the protein kinase mTOR [2]. mTOR inhibition is hypothesised to provide maintenance therapy for patients with metastatic soft-tissue and bone sarcoma who generally have a poor prognosis despite receiving chemotherapy [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 15
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 211.31
Molecular weight 989.56
XLogP 5.08
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES COC1CC(CCC1OP(=O)(C)C)CC(C1OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(CCC2C)CC(OC)C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)C1)C)C)O)OC)C)C)C)C
Isomeric SMILES CO[C@@H]1C[C@@H](CC[C@H]1OP(=O)(C)C)C[C@H]([C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C1)C)/C)O)OC)C)C)/C)C
InChI InChI=1S/C53H84NO14P/c1-32-18-14-13-15-19-33(2)44(63-8)30-40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10)47(56)36(5)26-32/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-26,28-31H2,1-12H3/b15-13+,18-14+,33-19+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1
InChI Key BUROJSBIWGDYCN-GAUTUEMISA-N
Classification
Compound class Synthetic organic
International Nonproprietary Names
INN number INN
8822 ridaforolimus
Synonyms
AP-23573 | AP23573 | deforolimus | MK-8669
Database Links
ChEMBL Ligand CHEMBL2103839
DrugCentral Ligand 4778
GtoPdb PubChem SID 223366213
PubChem CID 11520894
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Wikipedia Ridaforolimus