447548

Source:http://linkedlifedata.com/resource/chembl/compound/447548

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/C17H19N3O3/c1-4-23-17(21)14-10(2)20-16(19)12(9-18)15(14)11-7-5-6-8-13(11)22-3/h5-8,15,20H,4,19H2,1-3H3
chemicalCompound:standardIn...	XRBVXWMBYGTYCR-UHFFFAOYSA-N
chemicalCompound:canonicalS...	CCOC(=O)C1=C(C)NC(=C(C#N)C1c2ccccc2OC)N
chemicalCompound:molecularF...	C17H19N3O3
chemicalCompound:moleculeId	447548
chemicalCompound:mwFreebase	313.351
chemicalCompound:alogp	1.494
chemicalCompound:hba	6
chemicalCompound:hbd	2
chemicalCompound:psa	97.37
chemicalCompound:rtb	5
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	N
chemicalCompound:acdLogP	2.593
chemicalCompound:acdLogD	2.592
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	313.351
chemicalCompound:acdMostBpk...	4.586
chemicalCompound:chemblId	CHEMBL460668
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:547548
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:2205620, activity:2205641, activity:2205660, activity:2205681, activity:2205700