Details of the Drug

General Information of Drug (ID: DM0EBAF)

Drug Name
dysiherbaine
Synonyms
dysiherbaine; (2r,3ar,6s,7r,7ar)-2-[(2s)-2-Amino-2-Carboxyethyl]-6-Hydroxy-7-(Methylamino)hexahydro-2h-Furo[3,2-B]pyran-2-Carboxylic Acid; DYH; CHEMBL221142; GTPL4185; SCHEMBL12409079; BDBM85740; (2R,3aR,6S,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6-hydroxy-7-(methylamino)hexahydro-2H-furo[3,2-b]pyran-2-carboxylic acid (non-preferred name); (2R,3aR,6S,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6-hydroxy-7-(methylamino)-hexahydro-2H-furo[3,2-b]pyran-2-carboxylic acid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 304.3
Logarithm of the Partition Coefficient (xlogp) -7.1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C12H20N2O7
IUPAC Name
(2R,3aR,6S,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6-hydroxy-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid
Canonical SMILES
CN[C@@H]1[C@@H](CO[C@H]2[C@@H]1O[C@@](C2)(C[C@@H](C(=O)O)N)C(=O)O)O
InChI
InChI=1S/C12H20N2O7/c1-14-8-6(15)4-20-7-3-12(11(18)19,21-9(7)8)2-5(13)10(16)17/h5-9,14-15H,2-4,13H2,1H3,(H,16,17)(H,18,19)/t5-,6+,7+,8+,9-,12+/m0/s1
InChIKey
YUSZFKPLFIQTGF-FDNSHYBFSA-N
Cross-matching ID
PubChem CID
9839436
ChEBI ID
CHEMBL221142
TTD ID
D0K6AF
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glutamate receptor ionotropic kainate 1 (GRIK1) TT0MYE2 GRIK1_HUMAN Agonist [2]
Glutamate receptor ionotropic kainate 2 (GRIK2) TT0K5RG GRIK2_HUMAN Agonist [3]
Glutamate receptor ionotropic kainate 3 (GluK3) TTNP6O2 GRIK3_HUMAN Agonist [4]
Glutamate receptor ionotropic kainate 4 (GluK4) TTQV6BO GRIK4_HUMAN Agonist [5]
Glutamate receptor ionotropic kainate 5 (GRIK5) TTO6LI7 GRIK5_HUMAN Agonist [6]
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: 4185).
2 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. (Target id: 450).
3 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. (Target id: 451).
4 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. (Target id: 452).
5 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. (Target id: 453).
6 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. (Target id: 454).