418752

Source:http://linkedlifedata.com/resource/chembl/compound/418752

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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/C20H17BrN4O3/c1-25-9-24-17-14(25)5-4-11-16(12(8-22)20(23)28-18(11)17)10-6-13(21)19(27-3)15(7-10)26-2/h4-7,9,16H,23H2,1-3H3
chemicalCompound:standardIn...	VDQIPHZGVJIVPD-UHFFFAOYSA-N
chemicalCompound:canonicalS...	COc1cc(cc(Br)c1OC)C2C(=C(N)Oc3c2ccc4c3ncn4C)C#N
chemicalCompound:molecularF...	C20 H17 Br N4 O3
chemicalCompound:moleculeId	418752
chemicalCompound:mwFreebase	441.278
chemicalCompound:alogp	3.299
chemicalCompound:hba	6
chemicalCompound:hbd	1
chemicalCompound:psa	95.32
chemicalCompound:rtb	3
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	N
chemicalCompound:acdLogP	3.353
chemicalCompound:acdLogD	3.353
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	441.278
chemicalCompound:acdMostBpk...	3.843
chemicalCompound:chemblId	CHEMBL399294
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:518752
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:2068401, activity:2068420, activity:2068439