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Chemical structure of ShK-Dap22

GC14297

ShK-Dap22

Also known as 10,51,87-tris(4-aminobutyl)-31-[[2-[(2-amino-5-carbamimidamidopentanoyl)amino]-3-hydroxypropanoyl]amino]-75-(aminomethyl)-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-di(butan-2-yl)-4,54,69-tris(3-carbamimidamidopropyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis(1-hydroxyethyl)-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-4-ylmethyl)-99-methyl-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid

Extremely potent KV1·3 channel blocker

ChemicalCAS220384-25-8MW4012.7FormulaC166H268N54O48S7
CAS number
220384-25-8
Molecular weight
4012.7
Formula
C166H268N54O48S7
Solubility
Soluble to 1 mg/ml in Water
InChIKey
PFWOJTLVNOZSGQ-UHFFFAOYSA-N
Catalogue number
GC14297
Brand
GLPBIO
Computed properties PubChem CID 90488816 · XLogP -15.1 · TPSA 1860 Ų · H-bond donors 63
XLogP
-15.1
TPSA
1860 Ų
H-bond donors
63
H-bond acceptors
65
Rotatable bonds
68
Heavy atoms
275

SMILES CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC3CSSCC4C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4)CC5=CC=CC=C5)CO)CC(C)C)CCCNC(=N)N)CC6=CC=C(C=C6)O)CN)CCSC)CO)CC7=CNC=N7)CCCCN)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC3=O)C(C)O)C)CC8=CC=CC=C8)CCC(=O)N)C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)N)C(=O)O)C(C)O)C(C)O)CCCCN)CCCNC(=N)N)CCCNC(=N)N)CO)CCCCN)C(C)CC)C(C)O)CC(=O)O

Computed descriptors from PubChem (CID 90488816), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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Lead time
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Documents
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