546932

Source:http://linkedlifedata.com/resource/chembl/compound/546932

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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:665325
chemicalCompound:standardIn...	InChI=1S/C44H58N8.2ClH/c45-25-15-33-51(29-11-9-27-47-43-35-17-1-5-21-39(35)49-40-22-6-2-18-36(40)43)31-13-14-32-52(34-16-26-46)30-12-10-28-48-44-37-19-3-7-23-41(37)50-42-24-8-4-20-38(42)44;;/h1-8,17-24H,9-16,25-34,45-46H2,(H,47,49)(H,48,50);2*1H
chemicalCompound:standardIn...	JGOIUYSZYBQLHP-UHFFFAOYSA-N
chemicalCompound:canonicalS...	Cl.Cl.NCCCN(CCCCNc1c2ccccc2nc3ccccc13)CCCCN(CCCN)CCCCNc4c5ccccc5nc6ccccc46
chemicalCompound:molecularF...	C44H60Cl2N8
chemicalCompound:moleculeId	546932
chemicalCompound:mwFreebase	698.985
chemicalCompound:alogp	6.813
chemicalCompound:hba	8
chemicalCompound:hbd	4
chemicalCompound:psa	108.36
chemicalCompound:rtb	23
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	2
chemicalCompound:medChemFri...	Y
chemicalCompound:acdLogP	6.944
chemicalCompound:acdLogD	0.016
chemicalCompound:molecularS...	molecularSpecies:BASE
chemicalCompound:fullMwt	771.907
chemicalCompound:acdMostBpk...	10.467
chemicalCompound:chemblId	CHEMBL542463
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:646932
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:938329, activity:938330