72

Source:http://linkedlifedata.com/resource/chembl/compound/72

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/C21H25N5O4S/c1-14-4-6-15(7-5-14)31(27,28)26-10-8-25(9-11-26)21-23-17-13-19(30-3)18(29-2)12-16(17)20(22)24-21/h4-7,12-13H,8-11H2,1-3H3,(H2,22,23,24)
chemicalCompound:standardIn...	GXPSJGHGAVNKAB-UHFFFAOYSA-N
chemicalCompound:canonicalS...	COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)S(=O)(=O)c4ccc(C)cc4
chemicalCompound:molecularF...	C21 H25 N5 O4 S
chemicalCompound:moleculeId	72
chemicalCompound:mwFreebase	443.519
chemicalCompound:alogp	2.281
chemicalCompound:hba	8
chemicalCompound:hbd	1
chemicalCompound:psa	119.26
chemicalCompound:rtb	5
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdLogP	3.318
chemicalCompound:acdLogD	3.267
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	443.519
chemicalCompound:acdMostBpk...	6.499
chemicalCompound:chemblId	CHEMBL415285
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:100072
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:315886, activity:315887, activity:1465618