54917

Source:http://linkedlifedata.com/resource/chembl/compound/54917

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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/C22H25BrN6/c1-28(2)7-8-29(3)13-15-12-24-20-11-21-19(10-18(15)20)22(26-14-25-21)27-17-6-4-5-16(23)9-17/h4-6,9-12,14,24H,7-8,13H2,1-3H3,(H,25,26,27)
chemicalCompound:standardIn...	ZGDBKHJMLZCBJH-UHFFFAOYSA-N
chemicalCompound:canonicalS...	CN(C)CCN(C)Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12
chemicalCompound:molecularF...	C22H25BrN6
chemicalCompound:moleculeId	54917
chemicalCompound:mwFreebase	453.378
chemicalCompound:alogp	4.094
chemicalCompound:hba	5
chemicalCompound:hbd	2
chemicalCompound:psa	60.08
chemicalCompound:rtb	7
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdLogP	3.975
chemicalCompound:acdLogD	2.79
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	453.378
chemicalCompound:acdMostBpk...	8.48
chemicalCompound:chemblId	CHEMBL39811
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:154917
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:209193, activity:209194, activity:2390250, activity:6261305