Details of the Drug | DrugMAP

General Information of Drug (ID: DMTYL68)

Drug Name	Disulfide compound 1
Synonyms	PMID27977313-Compound-38
Drug Type	Small molecular drug
Structure
Structure	3D MOL			2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)			188.3
	Logarithm of the Partition Coefficient (xlogp)			2.3
	Rotatable Bond Count (rotbonds)			4
	Hydrogen Bond Donor Count (hbonddonor)			1
	Hydrogen Bond Acceptor Count (hbondacc)			3
Chemical Identifiers	Formula C7H12N2S2 IUPAC Name 2-(butan-2-yldisulfanyl)-1H-imidazole Canonical SMILES CCC(C)SSC1=NC=CN1 InChI InChI=1S/C7H12N2S2/c1-3-6(2)10-11-7-8-4-5-9-7/h4-6H,3H2,1-2H3,(H,8,9) InChIKey BPBPYQWMFCTCNG-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 219104 ChEBI ID CHEBI:94291 CAS Number 141400-58-0 TTD ID D0XV4L
Combinatorial Drugs (CBD)	Click to Jump to the Detailed CBD 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]

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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.