olcegepant   Click here for help

GtoPdb Ligand ID: 702

Synonyms: BIBN 4096 BS | BIBN4096BS
PDB Ligand
Compound class: Synthetic organic
Comment: Olcegepant is a non-peptide calcitonin gene-related peptide receptor antagonist being investigated as a potential migraine therapeutic [2,7].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 13
Hydrogen bond donors 5
Rotatable bonds 16
Topological polar surface area 176.47
Molecular weight 867.21
XLogP 3.3
No. Lipinski's rules broken 2
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Canonical SMILES NCCCCC(C(=O)N1CCN(CC1)c1ccncc1)NC(=O)C(NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O)Cc1cc(Br)c(c(c1)Br)O
Isomeric SMILES NCCCC[C@@H](C(=O)N1CCN(CC1)c1ccncc1)NC(=O)[C@H](NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O)Cc1cc(Br)c(c(c1)Br)O
InChI InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
8026 olcegepant
Synonyms Click here for help
BIBN 4096 BS | BIBN4096BS
Database Links Click here for help
BindingDB Ligand 50184069
CAS Registry No. 204697-65-4 (source: Scifinder)
ChEMBL Ligand CHEMBL207197
DrugBank Ligand DB04869
GtoPdb PubChem SID 135649990
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
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UniChem Compound Search for chemical match using the InChIKey ITIXDWVDFFXNEG-JHOUSYSJSA-N
UniChem Connectivity Search for chemical match using the InChIKey ITIXDWVDFFXNEG-JHOUSYSJSA-N
Wikipedia Olcegepant

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BIBN 4096 (links to external site)
Cat. No. 4561