CGP 56999A   Click here for help

GtoPdb Ligand ID: 1071

Synonyms: CGP-56999A | CGP56999A
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 9
Topological polar surface area 116.67
Molecular weight 383.19
XLogP 2.85
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(CP(=O)(CC1CCCCC1)O)CNC(c1cccc(c1)C(=O)O)C
Isomeric SMILES O[C@H](CP(=O)(CC1CCCCC1)O)CN[C@@H](c1cccc(c1)C(=O)O)C
InChI InChI=1S/C19H30NO5P/c1-14(16-8-5-9-17(10-16)19(22)23)20-11-18(21)13-26(24,25)12-15-6-3-2-4-7-15/h5,8-10,14-15,18,20-21H,2-4,6-7,11-13H2,1H3,(H,22,23)(H,24,25)/t14-,18+/m1/s1
InChI Key JCFULPDIJOVUHP-KDOFPFPSSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[(1R)-1-[[(2S)-3-(cyclohexylmethyl-hydroxyphosphoryl)-2-hydroxypropyl]amino]ethyl]benzoic acid
Synonyms Click here for help
CGP-56999A | CGP56999A
Database Links Click here for help
CAS Registry No. 153994-97-9 (source: Scifinder)
GtoPdb PubChem SID 135650075
PubChem CID 9800175
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