Details of the Drug

General Information of Drug (ID: DM3FLIX)

Drug Name
Selfotel
Synonyms
Selfotel; 110347-85-8; CGS 19755; CGS-19755; Selfotel [USAN:INN]; CPDD 0027; (2S,4R)-4-(phosphonomethyl)piperidine-2-carboxylic acid; UNII-N0905W44Y3; H-4-Pal-OH.2HCl; cis-4-(Phosphonomethyl)pipecolic acid; CHEMBL39664; 2-Piperidinecarboxylic acid, 4-(phosphonomethyl)-, cis-; CIS-4-[PHOSPHONOMETHYL]-PIPERIDINE-2-CARBOXYLIC ACID; CHEBI:34973; 2-Piperidinecarboxylic acid, 4-(phosphonomethyl)-, (2S,4R)-; N0905W44Y3; 113229-62-2; cis-4-(phosphonomethyl)piperidine-2-carboxylic acid; Selfotel, (+)-
Indication
Disease Entry ICD 11 Status REF
Cerebrovascular ischaemia 8B1Z Discontinued in Phase 3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 223.16
Logarithm of the Partition Coefficient (xlogp) -3.9
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C7H14NO5P
IUPAC Name
(2S,4R)-4-(phosphonomethyl)piperidine-2-carboxylic acid
Canonical SMILES
C1CN[C@@H](C[C@@H]1CP(=O)(O)O)C(=O)O
InChI
InChI=1S/C7H14NO5P/c9-7(10)6-3-5(1-2-8-6)4-14(11,12)13/h5-6,8H,1-4H2,(H,9,10)(H2,11,12,13)/t5-,6+/m1/s1
InChIKey
LPMRCCNDNGONCD-RITPCOANSA-N
Cross-matching ID
PubChem CID
68736
ChEBI ID
CHEBI:34973
CAS Number
110347-85-8
TTD ID
D0H1FV

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
N-methyl-D-aspartate receptor (NMDAR) TT9IK2Z NOUNIPROTAC Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4155).
2 Neuroprotective agents for the treatment of acute ischemic stroke. Curr Neurol Neurosci Rep. 2003 Jan;3(1):9-20.