CGP 55845   Click here for help

GtoPdb Ligand ID: 1088

Synonyms: CGP-55845 | CGP-55845A | CGP55845
PDB Ligand
Compound class: Synthetic organic
Comment: When this compound is produced in preparation with HCL it is called CGP 55845A
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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 401.07
XLogP 3.54
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/C18H22Cl2NO3P/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/h2-9,13,16,21-22H,10-12H2,1H3,(H,23,24)/t13-,16-/m0/s1
InChI Key ZODSPDOOCZZEIM-BBRMVZONSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(2S)-3-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-hydroxypropyl]-(phenylmethyl)phosphinic acid
Synonyms Click here for help
CGP-55845 | CGP-55845A | CGP55845
Database Links Click here for help
CAS Registry No. 150175-54-5 (source: Scifinder)
ChEMBL Ligand CHEMBL455185
GtoPdb PubChem SID 135650073
PubChem CID 5311042
RCSB PDB Ligand SGG
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Search UniChem for chemical match using the InChIKey ZODSPDOOCZZEIM-BBRMVZONSA-N
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Tocris
CGP 55845 hydrochloride
Cat. No. 1248