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Chemical structure of Olcegepant hydrochloride

GC36795

Olcegepant hydrochloride

Also known as N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide;hydrochloride

Olcegepant hydrochloride (BIBN-4096 hydrochloride) is a potent and selective non-peptide antagonist of the calcitonin gene-related peptide 1 (CGRP1) receptor with IC50 of 0·03 nM and with a Ki of 14·4 pM for human CGRP

ChemicalCAS586368-06-1MW906.11FormulaC38H47Br2N9O5·HCl
CAS number
586368-06-1
Molecular weight
906.11
Formula
C38H47Br2N9O5·HCl
Solubility
Water： ≥ 66·66 mg/mL (73·57 mM)
InChIKey
GJAWDDNZNYEKMO-XWIRJDCTSA-N
Catalogue number
GC36795
Brand
GLPBIO
Computed properties PubChem CID 9919272 · TPSA 176 Ų · H-bond donors 6 · H-bond acceptors 8
TPSA
176 Ų
H-bond donors
6
H-bond acceptors
8
Rotatable bonds
12
Heavy atoms
55

SMILES C1CN(CCC1N2CC3=CC=CC=C3NC2=O)C(=O)N[C@H](CC4=CC(=C(C(=C4)Br)O)Br)C(=O)N[C@@H](CCCCN)C(=O)N5CCN(CC5)C6=CC=NC=C6.Cl

Computed descriptors from PubChem (CID 9919272), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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