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Chemical structure of Scyliorhinin II

GC31198

Scyliorhinin II

Also known as 2-[15-[[6-amino-2-[[2-[[4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-20-[[1-[[1-[[2-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-23-(carboxymethyl)-2,5,8,14,22,25-hexaoxo-17,18-dithia-1,4,7,13,21,24-hexazatricyclo[24.3.0.09,13]nonacosan-6-yl]acetic acid

Scyliorhinin II is a selective neurokinin-3 receptor agonist, with a Ki of 2·5 nM for neurokinin-3 receptor in rat cerebral cortex

ChemicalCAS112748-19-3MW1851.09FormulaC77H119N21O26S3
CAS number
112748-19-3
Molecular weight
1851.09
Formula
C77H119N21O26S3
Solubility
Soluble in DMSO
InChIKey
BIVHHUZLTJIRQO-UHFFFAOYSA-N
Catalogue number
GC31198
Brand
GLPBIO
Computed properties PubChem CID 146156475 · XLogP -12.5 · TPSA 818 Ų · H-bond donors 23
XLogP
-12.5
TPSA
818 Ų
H-bond donors
23
H-bond acceptors
31
Rotatable bonds
43
Heavy atoms
127

SMILES CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2CSSCC(C(=O)N3CCCC3C(=O)NC(C(=O)NCC(=O)N4CCCC4C(=O)NC(C(=O)N2)CC(=O)O)CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CO)NC(=O)C5CCCN5C(=O)C(CO)N

Computed descriptors from PubChem (CID 146156475), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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