55592

Source:http://linkedlifedata.com/resource/chembl/compound/55592

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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/C21H20BrN5O2/c1-27(11-20(28)29-2)10-13-9-23-18-8-19-17(7-16(13)18)21(25-12-24-19)26-15-5-3-4-14(22)6-15/h3-9,12,23H,10-11H2,1-2H3,(H,24,25,26)
chemicalCompound:standardIn...	OHXRQVMKFRLRKO-UHFFFAOYSA-N
chemicalCompound:canonicalS...	COC(=O)CN(C)Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12
chemicalCompound:molecularF...	C21H20BrN5O2
chemicalCompound:moleculeId	55592
chemicalCompound:mwFreebase	454.32
chemicalCompound:alogp	3.662
chemicalCompound:hba	6
chemicalCompound:hbd	2
chemicalCompound:psa	83.14
chemicalCompound:rtb	7
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdLogP	4.083
chemicalCompound:acdLogD	4.023
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	454.32
chemicalCompound:acdMostBpk...	6.367
chemicalCompound:chemblId	CHEMBL39715
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:155592
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:202122, activity:202123, activity:2390251, activity:6261306