Details of the Drug

General Information of Drug (ID: DMFETDK)

Drug Name
Artemisinin SP
Synonyms
Isoguvacine; isoguvacine; 1,2,3,6-tetrahydropyridine-4-carboxylic acid; 64603-90-3; 1,2,3,6-Tetrahydro-pyridine-4-carboxylic acid; 1,2,3,6-Tetrahydro-4-pyridinecarboxylic acid; UNII-YTF580771Y; CHEMBL39071; CHEBI:34799; YTF580771Y; 4-Pyridinecarboxylic acid, 1,2,3,6-tetrahydro-; AC1OEMUS; 1,2,3,6-tetrahydropyridinium-4-carboxylate; 1,2,3,6-tetrahydropyridin-1-ium-4-carboxylate; Tocris-0235; Spectrum_001974; Lopac-G-002; AC1L1GNT; Spectrum3_001869; Biomol-NT_000254; AC1Q5QG1; Lopac0_000561; KBioSS_002540; BSPBio_003318; DivK1c_000115
Indication
Disease Entry ICD 11 Status REF
Malaria 1F40-1F45 Approved [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 127.14
Logarithm of the Partition Coefficient (xlogp) -2.5
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C6H9NO2
IUPAC Name
1,2,3,6-tetrahydropyridine-4-carboxylic acid
Canonical SMILES
C1CNCC=C1C(=O)O
InChI
InChI=1S/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9)
InChIKey
KRVDMABBKYMBHG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3765
ChEBI ID
CHEMBL39071
CAS Number
64603-90-3
TTD ID
D03KEK
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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
Glutamate receptor AMPA (GRIA) TTAN6JD NOUNIPROTAC Agonist [2]
Sarcoplasmic/endoplasmic reticulum calcium ATPase (ATP2A) TTZVSJ2 NOUNIPROTAC Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Malaria
ICD Disease Classification 1F40-1F45
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Glutamate receptor AMPA (GRIA) DTT NO-GeName 1.79E-04 -0.69 -0.58
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 The fight against drug-resistant malaria: novel plasmodial targets and antimalarial drugs. Curr Med Chem. 2008;15(2):161-71.
2 GABA(A) receptor ligands and their therapeutic potentials. Curr Top Med Chem. 2002 Aug;2(8):817-32.