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Wortmannin-Rapamycin Conjugate

CAT: 0013-GTR19191509-01Size: 500 µgDry Ice: NoHazardous: No
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Description
This bifunctional prodrug conjugate combines analogs of the PI3K inhibitor wortmannin and the mTORC1 inhibitor rapamycin. Upon linker hydrolysis in vivo, it demonstrates superior antitumor efficacy and tolerability in xenograft models, such as HT-29 and A498 tumors, and shows enhanced activity when combined with anti-angiogenic agents like bevacizumab.
CAS Number
1067892-47-0
Field of Research
Signal Transduction
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|
Molecular Formula
C88H131N3O23
Molecular Weight
1599.014
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Wortmannin-Rapamycin Conjugate
CAS Number1067892-47-0
PubChem CID137699623
IUPAC Name8-O-[(1S,3aR,6E,9S,9aR,10R,11aS)-10-acetyloxy-6-[[3-(dimethylamino)propyl-methylamino]methylidene]-5-hydroxy-9-(methoxymethyl)-9a,11a-dimethyl-4,7-dioxo-2,3,3a,9,10,11-hexahydro-1H-indeno[4,5-h]isochromen-1-yl] 1-O-[(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[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] octanedioate
Molecular FormulaC88H131N3O23
Molecular Weight1599.0
XLogP9.7
Topological Polar Surface Area333
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count25
Rotatable Bond Count26
Heavy Atom Count114
Formal Charge0
Complexity3680
SMILES
C[C@@H]1CC[C@H]2C[C@@H](/C(=C\C=C/C=C\[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C\[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OC(=O)CCCCCCC(=O)O[C@H]5CC[C@@H]6[C@@]5(C[C@H](C7=C6C(=O)C(=C\8[C@@]7([C@H](OC(=O)/C8=C/N(C)CCCN(C)C)COC)C)O)OC(=O)C)C)C)/C)O)OC)C)C)/C)OC
InChI
InChI=1S/C88H131N3O23/c1-51-28-21-20-22-29-52(2)66(106-15)46-60-35-33-57(7)88(104,114-60)82(100)83(101)91-41-26-25-30-63(91)85(103)111-67(47-64(93)53(3)43-56(6)78(97)81(108-17)77(96)55(5)42-51)54(4)44-59-34-37-65(68(45-59)107-16)110-72(94)31-23-18-19-24-32-73(95)112-70-38-36-62-74-76(69(109-58(8)92)48-86(62,70)9)87(10)71(50-105-14)113-84(102)61(75(87)80(99)79(74)98)49-90(13)40-27-39-89(11)12/h20-22,28-29,43,49,51,53-55,57,59-60,62-63,65-71,78,81,97,99,104H,18-19,23-27,30-42,44-48,50H2,1-17H3/b22-20-,28-21-,52-29-,56-43-,61-49+/t51-,53-,54-,55-,57-,59+,60+,62+,63+,65-,66+,67+,68-,69-,70+,71-,78-,81+,86+,87+,88-/m1/s1
InChIKey
GVMCLKAVNVFURS-GNVICUCWSA-N
Chemical Structure
2D Structure
2D structure of Wortmannin-Rapamycin Conjugate
CAS: 1067892-47-0
CID: 137699623
Formula: C88H131N3O23
MW: 1599.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1599.0
XLogP39.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count25
Rotatable Bond Count26
Exact Mass1597.91733743
Monoisotopic Mass1597.91733743
Topological Polar Surface Area333 Ų
Heavy Atom Count114
Formal Charge0
Complexity3680
Isotope Atom Count0
Defined Atom Stereocenter Count21
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count5
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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