Details of the Drug

General Information of Drug (ID: DMGF04T)

Drug Name
PMID27977313-Compound-46
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 259.92
Logarithm of the Partition Coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C5H8Br2O2
IUPAC Name
methyl 3-bromo-2-(bromomethyl)propanoate
Canonical SMILES
COC(=O)C(CBr)CBr
InChI
InChI=1S/C5H8Br2O2/c1-9-5(8)4(2-6)3-7/h4H,2-3H2,1H3
InChIKey
USXVPPOARMSYGY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
140895
CAS Number
22262-60-8
TTD ID
D01BXV
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
Cytoplasmic thioredoxin reductase (TXNRD1) TTR7UJ3 TRXR1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Thioredoxin reductase inhibitors: a patent review.Expert Opin Ther Pat. 2017 May;27(5):547-556.