Details of the Drug

General Information of Drug (ID: DMHO8KQ)

Drug Name
2-hydroxy-saclofen
Synonyms 2-hydroxy-s-(-)-saclofen; 2-OH-saclofen; 2-hydroxysaclofen
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) 265.71
Logarithm of the Partition Coefficient (xlogp) -2.8
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C9H12ClNO4S
IUPAC Name
3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid
Canonical SMILES
C1=CC(=CC=C1C(CN)(CS(=O)(=O)O)O)Cl
InChI
InChI=1S/C9H12ClNO4S/c10-8-3-1-7(2-4-8)9(12,5-11)6-16(13,14)15/h1-4,12H,5-6,11H2,(H,13,14,15)
InChIKey
WBSMZVIMANOCNX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1564
ChEBI ID
CHEBI:111179
CAS Number
117354-64-0
TTD ID
D0T8SD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Gamma-aminobutyric acid B receptor (GABBR) TTDCVZW GABR1_HUMAN ; GABR2_HUMAN 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: 1068).
2 Expression cloning of GABA(B) receptors uncovers similarity to metabotropic glutamate receptors. Nature. 1997 Mar 20;386(6622):239-46.