Details of the Drug

General Information of Drug (ID: DMHYQ3Z)

Drug Name

3-benzyl-5-methylbenzo[d]oxazol-2(3H)-one

Synonyms

3-Benzyl-5-methyl-3H-benzooxazol-2-one; CHEMBL523238; 3-benzyl-5-methylbenzo[d]oxazol-2(3H)-one; F1633-0044; 107235-17-6; AC1LLOHB; BAS 07089306; MLS001205717; SCHEMBL10874258; MolPort-000-473-697; ZINC806272; HMS2816L07; BDBM50265523; ZINC 00806272; AKOS000649124; MCULE-9514588723; CCG-142613; SMR000523953; 3-benzyl-5-methyl-1,3-benzoxazol-2-one; 5-methyl-3-benzyl-3-hydrobenzoxazol-2-one

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

239.27

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C15H13NO2
IUPAC Name: 3-benzyl-5-methyl-1,3-benzoxazol-2-one
Canonical SMILES: CC1=CC2=C(C=C1)OC(=O)N2CC3=CC=CC=C3
InChI: InChI=1S/C15H13NO2/c1-11-7-8-14-13(9-11)16(15(17)18-14)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKey: OHZOKKGTLRVETE-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 1087842
TTD ID: D0V4SG

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Optimization of N-benzyl-benzoxazol-2-ones as receptor antagonists of macrophage migration inhibitory factor (MIF). Bioorg Med Chem Lett. 2010 Oct 1;20(19):5811-4.