Details of the Drug

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
CHEMBL16345
CAS Number
1115-65-7
UNII
56X032NVQL
DrugBank ID
DB02153
TTD ID
D0E8JM
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.