617931

Source:http://linkedlifedata.com/resource/chembl/compound/617931

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Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:parent	chemicalCompound:672473
chemicalCompound:standardIn...	InChI=1S/C20H28ClN7O2S.ClH/c1-2-24-28(12-20(30)27-14-31-13-17(27)9-22)16-5-7-26(8-6-16)11-19(29)25-18-4-3-15(21)10-23-18;/h3-4,10,16-17,24H,2,5-8,11-14H2,1H3,(H,23,25,29);1H/t17-;/m1./s1
chemicalCompound:standardIn...	JWTBOZOCGYDIFZ-UNTBIKODSA-N
chemicalCompound:canonicalS...	Cl.CCNN(CC(=O)N1CSC[C@H]1C#N)C2CCN(CC(=O)Nc3ccc(Cl)cn3)CC2
chemicalCompound:molecularF...	C20H29Cl2N7O2S
chemicalCompound:moleculeId	617931
chemicalCompound:mwFreebase	466
chemicalCompound:alogp	0.122
chemicalCompound:hba	8
chemicalCompound:hbd	2
chemicalCompound:psa	129.89
chemicalCompound:rtb	8
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	12.509
chemicalCompound:acdLogP	1.57
chemicalCompound:acdLogD	0.83
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	502.461
chemicalCompound:acdMostBpk...	8.021
chemicalCompound:chemblId	CHEMBL1077868
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:717931
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:3225934