Details of the Drug

General Information of Drug (ID: DMYL3ST)

Drug Name
3-bromopyruvate
Synonyms bromopyruvate; 3-bromo-2-oxopropanoate; AC1ODWIN; 3-bromo-2-oxo-propionate; GTPL4517; CHEBI:131592; PRRZDZJYSJLDBS-UHFFFAOYSA-M
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) 165.95
Topological Polar Surface Area (xlogp) 1.1
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C3H2BrO3-
IUPAC Name
3-bromo-2-oxopropanoate
Canonical SMILES
C(C(=O)C(=O)[O-])Br
InChI
InChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)/p-1
InChIKey
PRRZDZJYSJLDBS-UHFFFAOYSA-M
Cross-matching ID
PubChem CID
6994776
ChEBI ID
CHEBI:131592
CAS Number
68-38-2
TTD ID
D08MOJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Mycobacterium Isocitrate lyase (MycB icl) TT58ZYW ACEA_MYCTU Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4517).
2 Structure of isocitrate lyase, a persistence factor of Mycobacterium tuberculosis. Nat Struct Biol. 2000 Aug;7(8):663-8.
3 Sesterterpene sulfates as isocitrate lyase inhibitors from tropical sponge Hippospongia sp. Bioorg Med Chem Lett. 2007 May 1;17(9):2483-6.
4 Bromophenols as Candida albicans isocitrate lyase inhibitors. Bioorg Med Chem Lett. 2010 Nov 15;20(22):6644-8.
5 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.