Name: Wortmannin-Rapamycin Conjugate
Rating: 5 (10 reviews)

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HIT ID:HIT214321075
Cas No:1067892-47-0
常用名:Wortmannin-Rapamycin Conjugate
IUPAC:(2R,3S,6E,11R,14S,15S,17R)-17-(acetyloxy)-6-({[3-(dimethylamino)propyl](methyl)amino}methylidene)-8-hydroxy-3-(methoxymethyl)-2,15-dimethyl-5,9-dioxo-4-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),7-dien-14-yl (1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16Z,18R,19R,21R,23S,24Z,26Z,28Z,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl octanedioate
IUPAC:(2R,3S,6E,11R,14S,15S,17R)-17-(acetyloxy)-6-({[3-(dimethylamino)propyl](methyl)amino}methylidene)-8-hydroxy-3-(methoxymethyl)-2,15-dimethyl-5,9-dioxo-4-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),7-dien-14-yl (1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16Z,18R,19R,21R,23S,24Z,26Z,28Z,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl octanedioate
InChI key:GVMCLKAVNVFURS-HGBJXKCOSA-N

分子式:C88H131N3O23
分子量:1599.014
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12CC[C@H](OC(=O)CCCCCCC(=O)O[C@@H]3CC[C@@H](C[C@@H](C)[C@]4([H])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(C)/[C@H](C[C@]5([H])CC[C@@H](C)[C@@](O)(O5)C(=O)C(=O)N5CCCC[C@@]5([H])C(=O)O4)OC)C[C@H]3OC)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)C(O)=C2\C(=C/N(C)CCCN(C)C)C(=O)O[C@H](COC)[C@]12C |c:46,48,97,t:31,50,103|
SMILES:[H][C@@]12CC[C@H](OC(=O)CCCCCCC(=O)O[C@@H]3CC[C@@H](C[C@@H](C)[C@]4([H])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(C)/[C@H](C[C@]5([H])CC[C@@H](C)[C@@](O)(O5)C(=O)C(=O)N5CCCC[C@@]5([H])C(=O)O4)OC)C[C@H]3OC)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)C(O)=C2\C(=C/N(C)CCCN(C)C)C(=O)O[C@H](COC)[C@]12C |c:46,48,97,t:31,50,103|

Phosphoinositide 3-kinase (PI3K) and mammalian target of rapamycin (mTOR) act synergistically in promoting cancer. Wortmannin is a potent inhibitor of PI3K enzymes, while rapamycin blocks mTOR Complex 1 TORC1. Wortmannin-rapamycin conjugate consists of analogs of 17-hydroxy wortmannin and rapamycin conjugated via a prodrug linker. Hydrolysis of the prodrug linker in vivo releases the inhibitors. The wortmannin-rapamycin conjugate inhibits the growth of HT-29 colon tumors and A498 renal tumors in mice better than rapamycin alone. Also, the conjugate, when given in combination with the VEGF-blocker bevacizumab, produces substantial regression of larger A498 tumors. Finally, the wortmannin-rapamycin conjugate is tolerated better than an equivalent mixture of the inhibitors.

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