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
CHEMBL39664
CAS Number
110347-85-8
TTD ID
D0H1FV
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.