[125I]CGP 64213   Click here for help

GtoPdb Ligand ID: 1076

Synonyms: [125I]CGP64213
 Ligand is labelled  Ligand is radioactive
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
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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)[125I])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/i27-2
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
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Database Links Click here for help
ChEMBL Ligand CHEMBL1628547
GtoPdb PubChem SID 135651105
PubChem CID 53323294
Search Google for chemical match using the InChIKey RLYLJDJFHZHCTR-ZNAYHWKRSA-N
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UniChem Compound Search for chemical match using the InChIKey RLYLJDJFHZHCTR-ZNAYHWKRSA-N
UniChem Connectivity Search for chemical match using the InChIKey RLYLJDJFHZHCTR-ZNAYHWKRSA-N