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DTAG-47

CAT: 1410-M39438-01Size: 1 EachDry Ice: NoHazardous: No
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Description
DTAG-47, heterobifunctional dTAG molecule, targets mutant FKBP12 (FKBP12F36V) . FKBP12F36V serves as a degradation tag (dTAG) and is fused to a protein of interest. dTAG-47 can be used for the research of basal-like breast cancers (BBC) .
CAS Number
2265886-81-3
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
1076.24
Molecular Formula
C59H73N5O14
Notes
Research use only, not for human use.
Receptor
Other Targets

Chemical Information

(1R)-3-(3,4-dimethoxyphenyl)-1-(2-(2-((8-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-5-yl)amino)octyl)amino)-2-oxoethoxy)phenyl)propyl (2S)-1-((S)-2-(3,4,5-trimethoxyphenyl)butanoyl)piperidine-2-carboxylate
CAS Number2265886-81-3
PubChem CID153280948
IUPAC Name[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
Molecular FormulaC59H73N5O14
Molecular Weight1076.2
XLogP8.5
Topological Polar Surface Area227
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count15
Rotatable Bond Count29
Heavy Atom Count78
Formal Charge0
Complexity1960
SMILES
CC[C@@H](C1=CC(=C(C(=C1)OC)OC)OC)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCC3=CC(=C(C=C3)OC)OC)C4=CC=CC=C4OCC(=O)NCCCCCCCCNC5=CC6=C(C=C5)C(=O)N(C6=O)C7CCC(=O)NC7=O
InChI
InChI=1S/C59H73N5O14/c1-7-40(38-33-50(74-4)54(76-6)51(34-38)75-5)56(68)63-31-17-14-19-45(63)59(71)78-47(26-21-37-22-27-48(72-2)49(32-37)73-3)42-18-12-13-20-46(42)77-36-53(66)61-30-16-11-9-8-10-15-29-60-39-23-24-41-43(35-39)58(70)64(57(41)69)44-25-28-52(65)62-55(44)67/h12-13,18,20,22-24,27,32-35,40,44-45,47,60H,7-11,14-17,19,21,25-26,28-31,36H2,1-6H3,(H,61,66)(H,62,65,67)/t40-,44?,45-,47+/m0/s1
InChIKey
OQXAQHQPOQLCAE-ODPQSFPTSA-N
Chemical Structure
2D Structure
2D structure of (1R)-3-(3,4-dimethoxyphenyl)-1-(2-(2-((8-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-5-yl)amino)octyl)amino)-2-oxoethoxy)phenyl)propyl (2S)-1-((S)-2-(3,4,5-trimethoxyphenyl)butanoyl)piperidine-2-carboxylate
CAS: 2265886-81-3
CID: 153280948
Formula: C59H73N5O14
MW: 1076.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1076.2
XLogP38.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count15
Rotatable Bond Count29
Exact Mass1075.51540202
Monoisotopic Mass1075.51540202
Topological Polar Surface Area227 Ų
Heavy Atom Count78
Formal Charge0
Complexity1960
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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