101

Source:http://linkedlifedata.com/resource/chembl/compound/101

Download in:

Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:standardIn...	InChI=1S/C25H25N5O3/c1-32-21-14-19-20(15-22(21)33-2)27-25(28-23(19)26)30-11-9-29(10-12-30)24(31)18-8-7-16-5-3-4-6-17(16)13-18/h3-8,13-15H,9-12H2,1-2H3,(H2,26,27,28)
chemicalCompound:standardIn...	RNQYGMOUFHXINE-UHFFFAOYSA-N
chemicalCompound:canonicalS...	COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4ccc5ccccc5c4
chemicalCompound:molecularF...	C25 H25 N5 O3
chemicalCompound:moleculeId	101
chemicalCompound:mwFreebase	443.498
chemicalCompound:alogp	3
chemicalCompound:hba	7
chemicalCompound:hbd	1
chemicalCompound:psa	93.81
chemicalCompound:rtb	4
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdLogP	3.625
chemicalCompound:acdLogD	3.57
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	443.498
chemicalCompound:acdMostBpk...	6.524
chemicalCompound:chemblId	CHEMBL6323
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:100101
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:341462, activity:341463