CGP 46381   

GtoPdb Ligand ID: 1086

Synonyms: CGP-46381 | CGP46381
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 73.13
Molecular weight 219.14
XLogP 1.64
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NCCCP(=O)(CC1CCCCC1)O
Isomeric SMILES NCCCP(=O)(CC1CCCCC1)O
InChI InChI=1S/C10H22NO2P/c11-7-4-8-14(12,13)9-10-5-2-1-3-6-10/h10H,1-9,11H2,(H,12,13)
InChI Key XOESDNIUAWGCLU-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-aminopropyl-(cyclohexylmethyl)phosphinic acid
Synonyms
CGP-46381 | CGP46381
Database Links
BindingDB Ligand 50033017
CAS Registry No. 123691-14-5 (source: Scifinder)
ChEMBL Ligand CHEMBL112362
GtoPdb PubChem SID 135650070
PubChem CID 130022
RCSB PDB Ligand 381
Search Google for chemical match using the InChIKey XOESDNIUAWGCLU-UHFFFAOYSA-N
Search Google for chemicals with the same backbone XOESDNIUAWGCLU
Search UniChem for chemical match using the InChIKey XOESDNIUAWGCLU-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone XOESDNIUAWGCLU
SynPHARM 2820 (in complex with GABAB receptor)

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Tocris
CGP 46381
Cat. No. 1247