Details of the Drug

General Information of Drug (ID: DMTBO7F)

Drug Name
bromoacetone
Synonyms martonite; monobromoacetone; acetonyl bromide
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 136.98
Logarithm of the Partition Coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C3H5BrO
IUPAC Name
1-bromopropan-2-one
Canonical SMILES
CC(=O)CBr
InChI
InChI=1S/C3H5BrO/c1-3(5)2-4/h2H2,1H3
InChIKey
VQFAIAKCILWQPZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11715
ChEBI ID
CHEBI:51845
CAS Number
598-31-2
TTD ID
D04NOT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Transformation-sensitive protein p120 (TRPA1) TTELV3W TRPA1_HUMAN Activator [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: 6293).
2 Transient receptor potential ankyrin 1 antagonists block the noxious effects of toxic industrial isocyanates and tear gases. FASEB J. 2009 Apr;23(4):1102-14.