544840

Source:http://linkedlifedata.com/resource/chembl/compound/544840

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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:666890
chemicalCompound:standardIn...	InChI=1S/C25H35NO2.ClH/c1-3-5-19-12-20(27)15-25-10-11-26(16-17-6-4-7-17)23(24(19)25)13-18-8-9-21(28-2)14-22(18)25;/h8-9,14,17,19,23-24H,3-7,10-13,15-16H2,1-2H3;1H/t19-,23?,24-,25?;/m1./s1
chemicalCompound:standardIn...	IKXPARIBSJVRTJ-QKQLSSAESA-N
chemicalCompound:canonicalS...	Cl.CCC[C@@H]1CC(=O)CC23CCN(CC4CCC4)C(Cc5ccc(OC)cc25)[C@@H]13
chemicalCompound:molecularF...	C25H36ClNO2
chemicalCompound:moleculeId	544840
chemicalCompound:mwFreebase	381.551
chemicalCompound:alogp	4.692
chemicalCompound:hba	3
chemicalCompound:hbd	0
chemicalCompound:psa	29.54
chemicalCompound:rtb	5
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdLogP	6.273
chemicalCompound:acdLogD	4.958
chemicalCompound:molecularS...	molecularSpecies:BASE
chemicalCompound:fullMwt	418.012
chemicalCompound:acdMostBpk...	8.701
chemicalCompound:chemblId	CHEMBL544262
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:644840
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:883758, activity:883759