Details of the Drug

General Information of Drug (ID: DM5SQVC)

Drug Name
3-ammoniopropane-1-sulfinate
Synonyms
Homohypotaurine; 3-aminopropane-1-sulfinic acid; 25346-09-2; CHEMBL32102; 1-Propanesulfinic acid,3-amino-; 3-ammoniopropane-1-sulfinate; AC1L4VIZ; AC1Q6YOU; 3-aminopropylsulfinic acid; 3-Aminopropansulfinic acid; 3-amino-propane sulfinic acid; SCHEMBL341598; CTK4F5523; DTXSID30179995; NPGXQDBNBFXJKB-UHFFFAOYSA-N; MolPort-028-749-783; ZINC5410694; BDBM50087276; AKOS006338176; NE49789; 3-Amino-propane-1-sulfinic acid (Homohypotaurine)
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 123.18
Logarithm of the Partition Coefficient (xlogp) -1.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C3H9NO2S
IUPAC Name
3-aminopropane-1-sulfinic acid
Canonical SMILES
C(CN)CS(=O)O
InChI
InChI=1S/C3H9NO2S/c4-2-1-3-7(5)6/h1-4H2,(H,5,6)
InChIKey
NPGXQDBNBFXJKB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
193060
ChEBI ID
CHEMBL32102
CAS Number
25346-09-2
TTD ID
D0N4EZ
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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 Inhibitor [1]
Gamma-aminobutyric acid receptor (GAR) TTNJYV2 NOUNIPROTAC Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 A study of 3-amino-N-hydroxypropanesulfonamide derivatives as potential GABAB agonists and their fragmentation to 3-aminopropanesulfinic acid, Bioorg. Med. Chem. Lett. 6(14):1709-1714 (1996).