CGP 54626A   Click here for help

GtoPdb Ligand ID: 1070

Synonyms: CGP-54626 | CGP54626
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 79.37
Molecular weight 407.12
XLogP 4.48
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(CP(=O)(CC1CCCCC1)O)CNC(c1ccc(c(c1)Cl)Cl)C
Isomeric SMILES O[C@H](CP(=O)(CC1CCCCC1)O)CN[C@H](c1ccc(c(c1)Cl)Cl)C
InChI InChI=1S/C18H28Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h7-9,13-14,16,21-22H,2-6,10-12H2,1H3,(H,23,24)/t13-,16-/m0/s1
InChI Key JGGVBBYJRQOPPA-BBRMVZONSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
cyclohexylmethyl-[(2S)-3-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-hydroxypropyl]phosphinic acid
Synonyms Click here for help
CGP-54626 | CGP54626
Database Links Click here for help
CAS Registry No. 149936-58-3 (source: Scifinder)
ChEMBL Ligand CHEMBL1213187
GtoPdb PubChem SID 135650072
PubChem CID 197584
RCSB PDB Ligand 2BV
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SynPHARM 2821 (in complex with GABAB receptor)