Details of the Drug

General Information of Drug (ID: DMCRQ29)

Drug Name
S-benzo[d]oxazol-2-yl O-butyl carbonothioate
Synonyms
MLS000105935; butyl 1,3-benzoxazol-2-ylsulfanylformate; SMR000102909; AC1M2XFY; CHEMBL1253382; cid_2202888; BDBM33627; MolPort-002-144-521; HMS2405D05; HMS1580J19; ZINC2848864; MCULE-9572612001; butyl 1,3-benzoxazol-2-ylsulfanylmethanoate; AB00080574-01; (1,3-benzoxazol-2-ylthio)formic acid butyl ester
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 251.3
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C12H13NO3S
IUPAC Name
butyl 1,3-benzoxazol-2-ylsulfanylformate
Canonical SMILES
CCCCOC(=O)SC1=NC2=CC=CC=C2O1
InChI
InChI=1S/C12H13NO3S/c1-2-3-8-15-12(14)17-11-13-9-6-4-5-7-10(9)16-11/h4-7H,2-3,8H2,1H3
InChIKey
MJTKQBGLMBYWSU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2202888
ChEBI ID
CHEMBL1253382
TTD ID
D0O4BU
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
MIF messenger RNA (MIF mRNA) TT6804T MIF_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 An integrative in silico methodology for the identification of modulators of macrophage migration inhibitory factor (MIF) tautomerase activity. Bioorg Med Chem. 2010 Jul 15;18(14):5425-40.