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
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 153.16
  Topological Polar Surface Area (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]

References

• [1] How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
• [2] The purification and properties of glutathione reductase from the cestode Moniezia expansa. Int J Biochem Cell Biol. 1995 Apr;27(4):393-401.
• [3] Thioredoxin reductase inhibitors: a patent review.Expert Opin Ther Pat. 2017 May;27(5):547-556.
• [4] Irreversible inactivation of trypanothione reductase by unsaturated Mannich bases: a divinyl ketone as key intermediate. J Med Chem. 2005 Nov 17;48(23):7400-10.
• [5] In vitro inhibition of human erythrocyte glutathione reductase by some new organic nitrates. Bioorg Med Chem Lett. 2009 Jul 1;19(13):3661-3.
• [6] Peptide deformylase: a new target in antibacterial, antimalarial and anticancer drug discovery. Curr Med Chem. 2015;22(2):214-36.
• [7] Actinonin, a naturally occurring antibacterial agent, is a potent deformylase inhibitor. Biochemistry. 2000 Feb 15;39(6):1256-62.
• [8] The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
• [9] Peptide deformylase inhibitors as antibacterial agents: identification of VRC3375, a proline-3-alkylsuccinyl hydroxamate derivative, by using an integrated combinatorial and medicinal chemistry approach. Antimicrob Agents Chemother. 2004 Jan;48(1):250-61.
• [10] N-alkyl urea hydroxamic acids as a new class of peptide deformylase inhibitors with antibacterial activity. Antimicrob Agents Chemother. 2002 Sep;46(9):2752-64.