Details of the Drug | DrugMAP

General Information of Drug (ID: DMGF04T)

Drug Name	PMID27977313-Compound-46
Drug Type	Small molecular drug
Structure
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

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]

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Molecular Interaction Atlas (MIA)

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References

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