ridaforolimus (CHEBI:82677)

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CHEBI:82677 - ridaforolimus

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ChEBI ID	CHEBI:82677
ChEBI Name	ridaforolimus
Stars
Definition	A semisynthetic derivative that is sirolimus in which the hydroxy group attached to the cyclohexyl moiety has been converted to the corresponding dimethylphosphinate.
Last Modified	3 December 2019
Submitter	Gareth Owen
Downloads	Molfile

Formula	C53H84NO14P
Net Charge	0
Average Mass	990.222
Monoisotopic Mass	989.56294
SMILES	[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)/C=C(\C)[C@@H](O)C(OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@@H](OP(C)(C)=O)[C@H](OC)C1
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
InChIKey	BUROJSBIWGDYCN-QSRQGROMSA-N

Wikipedia

Roles Classification

Biological Role:	mTOR inhibitor A protein kinase inhibitor of the mammalian target of rapamycin (mTOR), a protein that regulates cell growth, cell proliferation, cell motility, cell survival, protein synthesis and transcription. mTOR inhibitors are used to prevent transplant rejection and in treatment of cancer.
Application:	antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms.

ChEBI Ontology

Outgoing Relation(s)
	ridaforolimus (CHEBI:82677) has functional parent sirolimus (CHEBI:9168)
	ridaforolimus (CHEBI:82677) has role antineoplastic agent (CHEBI:35610)
	ridaforolimus (CHEBI:82677) has role mTOR inhibitor (CHEBI:68481)
	ridaforolimus (CHEBI:82677) is a cyclic acetal (CHEBI:59770)
	ridaforolimus (CHEBI:82677) is a macrolide lactam (CHEBI:145565)
	ridaforolimus (CHEBI:82677) is a phosphinic ester (CHEBI:26043)
	ridaforolimus (CHEBI:82677) is a semisynthetic derivative (CHEBI:72588)

IUPAC Name
(1R,2R,4S)-4-{(2R)-2-[(3S,6R,7E,9R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-dihydroxy-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-1,5,11,28,29-pentaoxo-1,4,5,6,9,10,11,12,13,14,21,22,23,24,25,26,27,28,29,31,32,33,34,34a-tetracosahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontin-3-yl]propyl}-2-methoxycyclohexyl dimethylphosphinate

INNs	Source
ridaforolimus	WHO MedNet
ridaforolimus	WHO MedNet
ridaforolimusum	WHO MedNet
ridaforolimus	WHO MedNet

Synonyms	Source
AP 23573	KEGG COMPOUND
deforolimus	KEGG COMPOUND
MK 8669	ChemIDplus
MK-8669	ChemIDplus
(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-12-((1R)-2-((1S,3R,4R)-4-((dimethylphosphinoyl)oxy)-3-methoxycyclohexyl)-1-methylethyl)-1,18- dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4- azatricyclo(30.3.1.04,9)hexatriaconta-16,24,26,28-tetraene- 2,3,10,14,20-pentone	ChemIDplus
AP23573	ChemIDplus

Manual Xrefs	Databases
Ridaforolimus	Wikipedia
D08900	KEGG DRUG
C15183	KEGG COMPOUND

Registry Numbers	Sources
Reaxys:11886334	Reaxys
CAS:572924-54-0	ChemIDplus

Citations