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Chemical structure of Dalazatide

GC76545

Dalazatide

Also known as 2-[(1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-31-[[(2S)-2-[[(2R)-2-[acetyl-[(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]-2-[2-(2-aminoethoxy)ethoxy]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-10,51,75,87-tetrakis(4-aminobutyl)-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,54,69-tris(3-carbamimidamidopropyl)-36-carbamoyl-2a,22,39,48-tetrakis[(1R)-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]dodecahectan-25-yl]acetic acid

Dalazatide (ShK-186) is a specific Kv1·3 potassium channel peptide inhibitor

ChemicalCAS1081110-69-1MW4442.1FormulaC184H296N57O55PS7
CAS number
1081110-69-1
Molecular weight
4442.1
Formula
C184H296N57O55PS7
Solubility
DMSO： 25 mg/mL (5·63 mM; Need ultrasonic)
InChIKey
GORAHSAIYZMTHZ-LBFSFEBVSA-N
Catalogue number
GC76545
Brand
GLPBIO
Computed properties PubChem CID 86278334 · XLogP -16.9 · TPSA 2020 Ų · H-bond donors 66
XLogP
-16.9
TPSA
2020 Ų
H-bond donors
66
H-bond acceptors
73
Rotatable bonds
83
Heavy atoms
304

SMILES CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]3CSSC[C@H]4C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)CC5=CC=CC=C5)CO)CC(C)C)CCCNC(=N)N)CC6=CC=C(C=C6)O)CCCCN)CCSC)CO)CC7=CNC=N7)CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC3=O)[C@@H](C)O)C)CC8=CC=CC=C8)CCC(=O)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@H](CO)NC(=O)[C@](CCCNC(=N)N)(N(C(=O)C)C(=O)[C@H](CC9=CC=C(C=C9)OP(=O)(O)O)N)OCCOCCN)C(=O)N)[C@@H](C)O)[C@@H](C)O)CCCCN)CCCNC(=N)N)CCCNC(=N)N)CO)CCCCN)[C@@H](C)CC)[C@@H](C)O)CC(=O)O

Computed descriptors from PubChem (CID 86278334), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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