Details of the Drug | DrugMAP

General Information of Drug (ID: DM4EFRL)

Drug Name	PMID27977313-Compound-48
Drug Type	Small molecular drug
Structure
Structure	3D MOL			2D MOL
#Ro5 Violations (Lipinski): 3	Molecular Weight (mw)			526.4
	Logarithm of the Partition Coefficient (xlogp)			1.3
	Rotatable Bond Count (rotbonds)			19
	Hydrogen Bond Donor Count (hbonddonor)			0
	Hydrogen Bond Acceptor Count (hbondacc)			12
Chemical Identifiers	Formula C20H32O12P2 IUPAC Name 2,3-bis(diethoxyphosphoryloxy)propyl 2-acetyloxybenzoate Canonical SMILES CCOP(=O)(OCC)OCC(COC(=O)C1=CC=CC=C1OC(=O)C)OP(=O)(OCC)OCC InChI InChI=1S/C20H32O12P2/c1-6-26-33(23,27-7-2)30-15-17(32-34(24,28-8-3)29-9-4)14-25-20(22)18-12-10-11-13-19(18)31-16(5)21/h10-13,17H,6-9,14-15H2,1-5H3 InChIKey UISLTGPOZYGIOG-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 25193001 TTD ID D01PYM

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)

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.