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
TTD ID: D0O4BU

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)

MIA Detail

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.