NE11808   

GtoPdb Ligand ID: 3160

Synonyms: NE 11808
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 5
Rotatable bonds 5
Topological polar surface area 159.6
Molecular weight 282.02
XLogP 0.18
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OP(=O)(C(P(=O)(O)O)CNc1ccccn1)O
Isomeric SMILES OP(=O)(C(P(=O)(O)O)CNc1ccccn1)O
InChI InChI=1S/C7H12N2O6P2/c10-16(11,12)7(17(13,14)15)5-9-6-3-1-2-4-8-6/h1-4,7H,5H2,(H,8,9)(H2,10,11,12)(H2,13,14,15)
InChI Key BHVCADPDEFLLGM-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
{1-phosphono-2-[(pyridin-2-yl)amino]ethyl}phosphonic acid
Synonyms
NE 11808
Database Links
CAS Registry No. 105462-22-4 (source: Scifinder)
ChEMBL Ligand CHEMBL294192
GtoPdb PubChem SID 135650698
PubChem CID 406401
RCSB PDB Ligand 1BY
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