General Information of Drug (ID: DMILTRN)

Drug Name
3-Sulfinoalanine
Synonyms
2-amino-3-sulfinopropanoic acid; 2381-08-0; Alanine 3-sulfinic acid; Cysteine hydrogen sulfite ester; L-Cysteinesulfinic acid monohydrate; Alanine, 3-sulfino-; UNII-56X032NVQL; 56X032NVQL; Cysteinesulfinic acid, L-; AC1Q5S9C; MLS000859909; SCHEMBL443654; AC1L18I0; GTPL4695; CHEMBL1702607; 2-Amino-3-sulfinopropionic acid; BDBM86194; NSC_109; CAS_109; ADVPTQAUNPRNPO-UHFFFAOYSA-N; HMS3369H02; HMS3266C09; HMS2235M21; EINECS 214-228-5; AKOS022145786; SMR000326770; ST45022126; 207121-48-0
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 153.16
Logarithm of the Partition Coefficient (xlogp) -4.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C3H7NO4S
IUPAC Name
(2R)-2-amino-3-sulfinopropanoic acid
Canonical SMILES
C([C@@H](C(=O)O)N)S(=O)O
InChI
InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1
InChIKey
ADVPTQAUNPRNPO-REOHCLBHSA-N
Cross-matching ID
PubChem CID
1549098
ChEBI ID
CHEBI:16345
CAS Number
1115-65-7
DrugBank ID
DB02153
TTD ID
D0E8JM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glutathione reductase (GR) TTEP6RV GSHR_HUMAN Inhibitor [1]
Hydroxymethylglutaryl-CoA synthase 2 (HMGCS2) TTS0EZJ HMCS2_HUMAN Inhibitor [1]
Staphylococcus Peptide deformylase (Stap-coc def) TTICO5G DEF_STAAU Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.