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
CAS Number: 25346-09-2
TTD ID: D0N4EZ

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)

MIA Detail

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).