Details of the Drug

General Information of Drug (ID: DM0RAC6)

Drug Name	Benzo[d]oxazole derivative 4
Synonyms	PMID28454500-Compound-82
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	300.31
	Logarithm of the Partition Coefficient (xlogp)	2.7
	Rotatable Bond Count (rotbonds)	4
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	6
Chemical Identifiers	Formula C16H16N2O4 IUPAC Name 2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-amine Canonical SMILES COC1=CC(=CC(=C1OC)OC)C2=NC3=C(O2)C=CC(=C3)N InChI InChI=1S/C16H16N2O4/c1-19-13-6-9(7-14(20-2)15(13)21-3)16-18-11-8-10(17)4-5-12(11)22-16/h4-8H,17H2,1-3H3 InChIKey HVSQIFZUOAJQOV-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 17609434 TTD ID D0M2ZX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nuclear factor erythroid 2-related factor 2 (Nrf2)	TTA6ZN2	NF2L2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Nuclear factor erythroid 2-related factor 2 (Nrf2)	DTT	NFE2L2	4.75E-12	-0.28	-0.58

Molecular Expression Atlas (MEA)

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References

1	Recent progress in the development of small molecule Nrf2 modulators: a patent review (2012-2016).Expert Opin Ther Pat. 2017 Jul;27(7):763-785.