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]
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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: CHEBI:91596
CAS Number: 125464-42-8
TTD ID: D0S5YH

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.