103

Source:http://linkedlifedata.com/resource/chembl/compound/103

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/C22H24ClN5O3/c1-30-18-11-16-17(12-19(18)31-2)25-22(26-20(16)24)28-8-6-27(7-9-28)21(29)15-5-3-4-14(10-15)13-23/h3-5,10-12H,6-9,13H2,1-2H3,(H2,24,25,26)
chemicalCompound:standardIn...	KRFFYWFYIARGFH-UHFFFAOYSA-N
chemicalCompound:canonicalS...	COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4cccc(CCl)c4
chemicalCompound:molecularF...	C22 H24 Cl N5 O3
chemicalCompound:moleculeId	103
chemicalCompound:mwFreebase	441.911
chemicalCompound:alogp	2.692
chemicalCompound:hba	7
chemicalCompound:hbd	1
chemicalCompound:psa	93.81
chemicalCompound:rtb	5
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdLogP	2.824
chemicalCompound:acdLogD	2.77
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	441.911
chemicalCompound:acdMostBpk...	6.524
chemicalCompound:chemblId	CHEMBL266081
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:100103
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:336215, activity:336216