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C004019

CAT: 0013-GTR19211807-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19211807-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
C004019 is a small molecule PROTAC that selectively recruits tau and the VHL E3 ligase to induce tau ubiquitination and degradation. This candidate is used in research models of Alzheimer's disease and related tauopathies to study targeted protein clearance in cellular and in vivo systems.
CAS Number
2417159-57-8
Product Name Alternative
C004019, C-004019, C 004019, MicrotubuleAssociated, Microtubule Associated, PROTAC, tau
Field of Research
Pharmacology & Drug Discovery, Signal Transduction
Purity
99.37% (May vary between batches)
Solubility
DMSO:255 mg/mL (246.31 mM)
Smiles
N (CC (NCCOCCOCCOCC (N[C@H] (C (=O) N1[C@@H] (C (NCC2=CC=C (C=C2) C3=C (C) N=CS3) =O) C[C@H] (O) C1) C (C) (C) C) =O) =O) (C) C4=NC (=NC (NCCC5=CC=CS5) =N4) N6CCN (C (C) =O) CCC6
Molecular Formula
C49H70N12O9S2
Molecular Weight
1035.29
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2R,4S)-1-[(2S)-2-[[2-[2-[2-[2-[[2-[[4-(4-acetyl-1,4-diazepan-1-yl)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CAS Number2417159-57-8
PubChem CID164889480
IUPAC Name(2R,4S)-1-[(2S)-2-[[2-[2-[2-[2-[[2-[[4-(4-acetyl-1,4-diazepan-1-yl)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC49H70N12O9S2
Molecular Weight1035.3
XLogP3.5
Topological Polar Surface Area302
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count18
Rotatable Bond Count26
Heavy Atom Count72
Formal Charge0
Complexity1720
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@H]3C[C@@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOCCNC(=O)CN(C)C4=NC(=NC(=N4)N5CCCN(CC5)C(=O)C)NCCC6=CC=CS6)O
InChI
InChI=1S/C49H70N12O9S2/c1-33-42(72-32-53-33)36-12-10-35(11-13-36)28-52-44(66)39-27-37(63)29-61(39)45(67)43(49(3,4)5)54-41(65)31-70-25-24-69-23-22-68-21-16-50-40(64)30-58(6)47-55-46(51-15-14-38-9-7-26-71-38)56-48(57-47)60-18-8-17-59(19-20-60)34(2)62/h7,9-13,26,32,37,39,43,63H,8,14-25,27-31H2,1-6H3,(H,50,64)(H,52,66)(H,54,65)(H,51,55,56,57)/t37-,39+,43+/m0/s1
InChIKey
IXTMPMLKABNFTQ-LLIFGLRNSA-N
Chemical Structure
2D Structure
2D structure of (2R,4S)-1-[(2S)-2-[[2-[2-[2-[2-[[2-[[4-(4-acetyl-1,4-diazepan-1-yl)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CAS: 2417159-57-8
CID: 164889480
Formula: C49H70N12O9S2
MW: 1035.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1035.3
XLogP33.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count18
Rotatable Bond Count26
Exact Mass1034.48301420
Monoisotopic Mass1034.48301420
Topological Polar Surface Area302 Ų
Heavy Atom Count72
Formal Charge0
Complexity1720
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-138669-01C004019

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