189016

Source:http://linkedlifedata.com/resource/chembl/compound/189016

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Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:standardIn...	InChI=1S/C23H19BrN4O3/c1-30-10-11-31-9-3-6-22(29)27-19-7-8-21-20(13-19)23(16(14-25)15-26-21)28-18-5-2-4-17(24)12-18/h2,4-5,7-8,12-13,15H,9-11H2,1H3,(H,26,28)(H,27,29)
chemicalCompound:standardIn...	QFRXIKQLGYNTBV-UHFFFAOYSA-N
chemicalCompound:canonicalS...	COCCOCC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
chemicalCompound:molecularF...	C23 H19 Br N4 O3
chemicalCompound:moleculeId	189016
chemicalCompound:mwFreebase	479.326
chemicalCompound:alogp	3.723
chemicalCompound:hba	6
chemicalCompound:hbd	2
chemicalCompound:psa	96.27
chemicalCompound:rtb	9
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	9.72
chemicalCompound:acdLogP	3.333
chemicalCompound:acdLogD	3.329
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	479.326
chemicalCompound:acdMostBpk...	3.771
chemicalCompound:chemblId	CHEMBL115440
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:289016
chemicalCompound:moleculeTy...	moleculeType:Small molecule
chemicalCompound:oral	No
chemicalCompound:parenteral	No
chemicalCompound:topical	No
chemicalCompound:blackBoxWa...	No
chemicalCompound:naturalPro...	No
chemicalCompound:proDrug	No
chemicalCompound:activity	activity:1047913, activity:6261358