[125I]CGP 71872   Click here for help

GtoPdb Ligand ID: 1077

Synonyms: [125I]CGP71872 | CGP 71872
 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 10
Hydrogen bond donors 6
Rotatable bonds 16
Topological polar surface area 178.36
Molecular weight 659.1
XLogP 4.26
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES [N-]=[N+]=Nc1cc(O)c(cc1I)C(=O)NCCCCCP(=O)(CC(CNC(c1cccc(c1)C(=O)O)C)O)O
Isomeric SMILES [N-]=[N+]=Nc1cc(O)c(cc1[125I])C(=O)NCCCCCP(=O)(C[C@H](CN[C@@H](c1cccc(c1)C(=O)O)C)O)O
InChI InChI=1S/C24H31IN5O7P/c1-15(16-6-5-7-17(10-16)24(34)35)28-13-18(31)14-38(36,37)9-4-2-3-8-27-23(33)19-11-20(25)21(29-30-26)12-22(19)32/h5-7,10-12,15,18,28,31-32H,2-4,8-9,13-14H2,1H3,(H,27,33)(H,34,35)(H,36,37)/t15-,18+/m1/s1/i25-2
InChI Key IHFUJPDKHJTHGQ-DQPKGEOYSA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
3-[(1R)-1-[[(2S)-3-[5-[(4-azido-2-hydroxy-5-iodobenzoyl)amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid
Synonyms Click here for help
[125I]CGP71872 | CGP 71872
Database Links Click here for help
ChEMBL Ligand CHEMBL1628548
GtoPdb PubChem SID 135651106
PubChem CID 53323295
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