CGP 64213   Click here for help

GtoPdb Ligand ID: 1073

Synonyms: CGP-64213 | CGP64213
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 6
Rotatable bonds 17
Topological polar surface area 166
Molecular weight 646.13
XLogP 3.34
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES O=C(CCc1ccc(c(c1)I)O)NCCCCCP(=O)(CC(CNC(c1cccc(c1)C(=O)O)C)O)O
Isomeric SMILES O=C(CCc1ccc(c(c1)I)O)NCCCCCP(=O)(C[C@H](CN[C@@H](c1cccc(c1)C(=O)O)C)O)O
InChI InChI=1S/C26H36IN2O7P/c1-18(20-6-5-7-21(15-20)26(33)34)29-16-22(30)17-37(35,36)13-4-2-3-12-28-25(32)11-9-19-8-10-24(31)23(27)14-19/h5-8,10,14-15,18,22,29-31H,2-4,9,11-13,16-17H2,1H3,(H,28,32)(H,33,34)(H,35,36)/t18-,22+/m1/s1
InChI Key RLYLJDJFHZHCTR-GCJKJVERSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[5-[3-(4-hydroxy-3-iodophenyl)propanoylamino]pentyl]phosphoryl]propyl]amino]ethyl]benzoic acid
Synonyms Click here for help
CGP-64213 | CGP64213
Database Links Click here for help
ChEMBL Ligand CHEMBL1909010
GtoPdb PubChem SID 135650077
PubChem CID 5311043
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