Details of the Drug

General Information of Drug (ID: DM3TO27)

Drug Name
saclofen
Synonyms
saclofen; 125464-42-8; 3-amino-2-(4-chlorophenyl)propane-1-sulfonic acid; beta-(Aminomethyl)-4-chlorobenzeneethanesulfonic acid; CHEMBL312403; (RS)-3-amino-2-(4-chlorophenyl)propylsulfonic acid; AK-86940; Benzeneethanesulfonic acid, beta-(aminomethyl)-4-chloro-; 3-AMINO-2-(4-CHLOROPHENYL)-PROPANE SULFONIC ACID; Saclofen, solid; Saclofen HCl; Biomol-NT_000242; SCHEMBL339757; BPBio1_000705; GTPL1078; AC1L3U31; CHEBI:91596; CTK8B4660; MolPort-003-824-767; HMS3266E05; BCP16740; BN0452; ANW-45829; MFCD00216817; BDBM50286225
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): 0 Molecular Weight (mw) 249.72
Logarithm of the Partition Coefficient (xlogp) -1.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C9H12ClNO3S
IUPAC Name
3-amino-2-(4-chlorophenyl)propane-1-sulfonic acid
Canonical SMILES
C1=CC(=CC=C1C(CN)CS(=O)(=O)O)Cl
InChI
InChI=1S/C9H12ClNO3S/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H,12,13,14)
InChIKey
JYLNVJYYQQXNEK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
122150
ChEBI ID
CHEMBL312403
CAS Number
125464-42-8
TTD ID
D0S5YH
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Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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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: 1078).
2 Expression cloning of GABA(B) receptors uncovers similarity to metabotropic glutamate receptors. Nature. 1997 Mar 20;386(6622):239-46.