CGP 62349   Click here for help

GtoPdb Ligand ID: 1072

Synonyms: CGP-62349 | CGP62349
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 3
Rotatable bonds 10
Topological polar surface area 117.11
Molecular weight 421.17
XLogP 2.07
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1)CP(=O)(CC(CN(C(c1cccc(c1)C(=O)O)C)C)O)O
Isomeric SMILES COc1ccc(cc1)CP(=O)(C[C@H](CN([C@@H](c1cccc(c1)C(=O)O)C)C)O)O
InChI InChI=1S/C21H28NO6P/c1-15(17-5-4-6-18(11-17)21(24)25)22(2)12-19(23)14-29(26,27)13-16-7-9-20(28-3)10-8-16/h4-11,15,19,23H,12-14H2,1-3H3,(H,24,25)(H,26,27)/t15-,19+/m1/s1
InChI Key AKUSEWDIEMJQBM-BEFAXECRSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[(4-methoxyphenyl)methyl]phosphoryl]propyl]-methylamino]ethyl]benzoic acid
Synonyms Click here for help
CGP-62349 | CGP62349
Database Links Click here for help
CAS Registry No. 187608-26-0 (source: Scifinder)
GtoPdb PubChem SID 135650076
PubChem CID 5310936
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