Details of the Drug

General Information of Drug (ID: DMTYL68)

Drug Name
Disulfide compound 1
Synonyms PMID27977313-Compound-38
Drug Type
Small molecular drug
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
DrugBank ID
DB05448
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]
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.