176454

Source:http://linkedlifedata.com/resource/chembl/compound/176454

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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/C28H37BrN4O2/c1-5-35-31-26(22-6-8-24(29)9-7-22)23-11-16-33(17-12-23)28(4)13-18-32(19-14-28)27(34)25-20(2)10-15-30-21(25)3/h6-10,15,23H,5,11-14,16-19H2,1-4H3/b31-26+
chemicalCompound:standardIn...	UCANOSVRVFBCJE-GKPLWNPISA-N
chemicalCompound:canonicalS...	CCO\N=C(\C1CCN(CC1)C2(C)CCN(CC2)C(=O)c3c(C)ccnc3C)/c4ccc(Br)cc4
chemicalCompound:molecularF...	C28 H37 Br N4 O2
chemicalCompound:moleculeId	176454
chemicalCompound:mwFreebase	541.523
chemicalCompound:alogp	4.257
chemicalCompound:hba	5
chemicalCompound:hbd	0
chemicalCompound:psa	58.03
chemicalCompound:rtb	6
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	1
chemicalCompound:medChemFri...	N
chemicalCompound:acdLogP	5.296
chemicalCompound:acdLogD	4.568
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	541.523
chemicalCompound:acdMostBpk...	8.074
chemicalCompound:chemblId	CHEMBL105821
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:276454
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:311951, activity:311952, activity:311953, activity:371541, activity:371542, activity:371543