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AD4

CAT: 0931-T78805-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T78805-01Size:5 mg
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CAS Number
2918262-09-4
Target
PROTACs
Related Pathways
PROTAC
Bioactivity
AD4, an artemisinin derivative functioning as a proteolytic targeting chimera (PROTAC) for PCLAF, effectively degrades PCLAF in RS4;11 cells with an IC50 of 0.6 nM. This degradation activates the p21/Rb axis, resulting in antitumor activity. Furthermore, AD4 has been demonstrated to prolong survival in NOD/SCID mice transplanted with RS4;11 cells, showcasing its in vivo efficacy [1].
Smiles
C[C@@H]1[C@]2([C@]34[C@@](O[C@](C)(OO3)CC[C@]4([C@H](C)CC2)[H])(O[C@@H]1OCCN(CCO[C@H]5O[C@]6([C@]78[C@]([C@H]5C)(CC[C@@H](C)[C@@]7(CC[C@](C)(O6)OO8)[H])[H])[H])C(CCCCCCCNC9=C%10C(C(=O)N(C%10=O)C%11C(=O)NC(=O)CC%11)=CC=C9)=O)[H])[H]
Molecular Formula
C55H78N4O15
Molecular Weight
1035.23
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N,N-bis[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]octanamide
CAS Number2918262-09-4
PubChem CID171370424
IUPAC Name8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N,N-bis[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]octanamide
Molecular FormulaC55H78N4O15
Molecular Weight1035.2
XLogP7.9
Topological Polar Surface Area208
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count16
Rotatable Bond Count18
Heavy Atom Count74
Formal Charge0
Complexity2040
SMILES
C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OCCN(CCO[C@@H]5[C@@H]([C@@H]6CC[C@H]([C@H]7[C@]68[C@H](O5)O[C@@](CC7)(OO8)C)C)C)C(=O)CCCCCCCNC9=CC=CC1=C9C(=O)N(C1=O)C1CCC(=O)NC1=O)C
InChI
InChI=1S/C55H78N4O15/c1-31-16-18-38-33(3)48(67-50-54(38)36(31)22-24-52(5,69-50)71-73-54)65-29-27-58(28-30-66-49-34(4)39-19-17-32(2)37-23-25-53(6)70-51(68-49)55(37,39)74-72-53)43(61)15-10-8-7-9-11-26-56-40-14-12-13-35-44(40)47(64)59(46(35)63)41-20-21-42(60)57-45(41)62/h12-14,31-34,36-39,41,48-51,56H,7-11,15-30H2,1-6H3,(H,57,60,62)/t31-,32-,33-,34-,36+,37+,38+,39+,41?,48+,49+,50-,51-,52-,53-,54-,55-/m1/s1
InChIKey
ZLJLKXURBBWTFW-IYMVBMQZSA-N
Chemical Structure
2D Structure
2D structure of 8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N,N-bis[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]octanamide
CAS: 2918262-09-4
CID: 171370424
Formula: C55H78N4O15
MW: 1035.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1035.2
XLogP37.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count16
Rotatable Bond Count18
Exact Mass1034.54636779
Monoisotopic Mass1034.54636779
Topological Polar Surface Area208 Ų
Heavy Atom Count74
Formal Charge0
Complexity2040
Isotope Atom Count0
Defined Atom Stereocenter Count16
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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