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Chemical structure of APETx2

GC17168

APETx2

Also known as 2-[2-[[1-[2-[[52-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-34-(4-aminobutyl)-40-(2-amino-2-oxoethyl)-19,69-dibenzyl-28-butan-2-yl-13,75,96-tris(3-carbamimidamidopropyl)-99-(carboxymethyl)-2a,60,87-tris(1-hydroxyethyl)-4,37,49,81-tetrakis(hydroxymethyl)-16,25,72,90-tetrakis[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-66-(2-methylpropyl)-1a,3,4a,6,10a,12,15,17a,18,21,24,27,30,33,36,39,42,45,48,51,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tetratriacontaoxo-12a,13a,19a,20a,54,55-hexathia-a,2,3a,5,9a,11,14,16a,17,20,23,26,29,32,35,38,41,44,47,50,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratriacontazapentacyclo[55.53.7.446,78.07,11.0105,109]henicosahectane-15a-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]butanedioic acid

acid-sensing ion channel 3 (ASIC3) channel blocker

ChemicalCAS713544-47-9MW4561.06FormulaC196H280N54O61S6
CAS number
713544-47-9
Molecular weight
4561.06
Formula
C196H280N54O61S6
Solubility
Soluble to 5 mg/ml in Water
InChIKey
HEHYILNFEUDIQC-UHFFFAOYSA-N
Catalogue number
GC17168
Brand
GLPBIO
Computed properties PubChem CID 90488973 · XLogP -14.9 · TPSA 1990 Ų · H-bond donors 67
XLogP
-14.9
TPSA
1990 Ų
H-bond donors
67
H-bond acceptors
72
Rotatable bonds
66
Heavy atoms
317

SMILES CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC3CSSCC(NC(=O)C4CSSCC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N4)C(C)O)CC(C)C)CC5=CC=CC=C5)CC6=CC=C(C=C6)O)CCCNC(=N)N)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C7CCCN7C3=O)C(C)O)CC(=O)O)CCCNC(=N)N)CC8=CC=C(C=C8)O)C(C)O)CO)C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CCCCN)CO)CC(=O)N)CO)NC(=O)C(C)NC(=O)C(C(C)O)NC(=O)CN)C(=O)NC(C(C)O)C(=O)N9CCCC9C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)O)CO)CCCNC(=N)N)CC1=CC=C(C=C1)O)CC1=CC=CC=C1)CC1=CNC2=CC=CC=C21)CC1=CC=C(C=C1)O

Computed descriptors from PubChem (CID 90488973), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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