olcegepant

Ligand id: 702

Name: olcegepant

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 13
Hydrogen bond donors 5
Rotatable bonds 16
Topological polar surface area 176.47
Molecular weight 867.21
XLogP 3.45
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
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
International Nonproprietary Names
INN number INN
8026 olcegepant
Synonyms
BIBN 4096 BS | BIBN4096BS
Database Links
BindingDB Ligand 50184069
CAS Registry No. 204697-65-4 (source: Scifinder)
ChEMBL Ligand CHEMBL207197
DrugBank Ligand DB04869
PubChem CID 6918509
RCSB PDB Ligand 3N6
Search Google for chemical match using the InChIKey ITIXDWVDFFXNEG-JHOUSYSJSA-N
Search Google for chemicals with the same backbone ITIXDWVDFFXNEG
Search PubMed clinical trials olcegepant
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Search UniChem for chemical match using the InChIKey ITIXDWVDFFXNEG-JHOUSYSJSA-N
Search UniChem for chemicals with the same backbone ITIXDWVDFFXNEG
Wikipedia Olcegepant
Comments
Olcegepant is a non-peptide calcitonin gene-related peptide receptor antagonist being investigated as a potential migraine therapeutic [2,7].