CGP 71872   Click here for help

GtoPdb Ligand ID: 1074

Synonyms: CGP-71872 | CGP71872
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
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(cc1I)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
InChI Key IHFUJPDKHJTHGQ-QAPCUYQASA-N
Classification Click here for help
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
CGP-71872 | CGP71872
Database Links Click here for help
ChEMBL Ligand CHEMBL1909011
GtoPdb PubChem SID 135650079
PubChem CID 6324595
Search Google for chemical match using the InChIKey IHFUJPDKHJTHGQ-QAPCUYQASA-N
Search Google for chemicals with the same backbone IHFUJPDKHJTHGQ
Search UniChem for chemical match using the InChIKey IHFUJPDKHJTHGQ-QAPCUYQASA-N
Search UniChem for chemicals with the same backbone IHFUJPDKHJTHGQ