compound 24 [PMID: 16451050]   Click here for help

GtoPdb Ligand ID: 7361

Synonyms: Banyu Compound-24 | C-24
PDB Ligand
Compound class: Synthetic organic
Comment: compound 24 [PMID: 16451050] is a rationally designed NOP receptor antagonist [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 44.81
Molecular weight 433.27
XLogP 3.27
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(C1CCCN1Cc1ccccc1)NCCCN1CCC2(CC1)OCc1c2cccc1
Isomeric SMILES O=C([C@H]1CCCN1Cc1ccccc1)NCCCN1CCC2(CC1)OCc1c2cccc1
InChI InChI=1S/C27H35N3O2/c31-26(25-12-6-17-30(25)20-22-8-2-1-3-9-22)28-15-7-16-29-18-13-27(14-19-29)24-11-5-4-10-23(24)21-32-27/h1-5,8-11,25H,6-7,12-21H2,(H,28,31)/t25-/m1/s1
InChI Key MAKMQGKJURAJEN-RUZDIDTESA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R)-1-(phenylmethyl)-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)pyrrolidine-2-carboxamide
Synonyms Click here for help
Banyu Compound-24 | C-24
Database Links Click here for help
CAS Registry No. 475150-69-7 (source: Scifinder)
ChEMBL Ligand CHEMBL201945
GtoPdb PubChem SID 178103933
PubChem CID 10296561
RCSB PDB Ligand 0NN
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