compound 46 [PMID: 25268943]   Click here for help

GtoPdb Ligand ID: 11235

Compound class: Synthetic organic
Comment: Compound 46 is a non-peptidic antagonist of the neuropeptide FF1 receptor [1]. It has low binding affinity for opioid receptors.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 5
Rotatable bonds 10
Topological polar surface area 106.27
Molecular weight 394.25
XLogP 2.31
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NC(=N)NCCNC(=O)C1(CCN(CC1)Cc1ccccc1)Nc1ccccc1
Isomeric SMILES NC(=N)NCCNC(=O)C1(CCN(CC1)Cc1ccccc1)Nc1ccccc1
InChI InChI=1S/C22H30N6O/c23-21(24)26-14-13-25-20(29)22(27-19-9-5-2-6-10-19)11-15-28(16-12-22)17-18-7-3-1-4-8-18/h1-10,27H,11-17H2,(H,25,29)(H4,23,24,26)
InChI Key SCPYAGLHLAAYFP-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-anilino-1-benzyl-N-[2-(diaminomethylideneamino)ethyl]piperidine-4-carboxamide
Database Links Click here for help
BindingDB Ligand 50029096
ChEMBL Ligand CHEMBL3361425
GtoPdb PubChem SID 434122295
PubChem CID 101882819
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