229741

Source:http://linkedlifedata.com/resource/chembl/compound/229741

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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/C31H34N4O3S/c1-22-8-7-9-23(16-22)20-35-21-32-18-26(35)19-33-25-12-13-27(28(17-25)24-10-5-4-6-11-24)30(36)34-29(14-15-39-3)31(37)38-2/h4-13,16-18,21,29,33H,14-15,19-20H2,1-3H3,(H,34,36)/t29-/m0/s1
chemicalCompound:standardIn...	PKDVGFDBSOHUCZ-LJAQVGFWSA-N
chemicalCompound:canonicalS...	COC(=O)[C@H](CCSC)NC(=O)c1ccc(NCc2cncn2Cc3cccc(C)c3)cc1c4ccccc4
chemicalCompound:molecularF...	C31 H34 N4 O3 S
chemicalCompound:moleculeId	229741
chemicalCompound:mwFreebase	542.692
chemicalCompound:alogp	4.708
chemicalCompound:hba	6
chemicalCompound:hbd	2
chemicalCompound:psa	110.55
chemicalCompound:rtb	13
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	1
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	13.005
chemicalCompound:acdLogP	3.837
chemicalCompound:acdLogD	3.799
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	542.692
chemicalCompound:acdMostBpk...	6.31
chemicalCompound:chemblId	CHEMBL138079
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:329741
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:1209628, activity:1209629, activity:1209630, activity:1209631