512814

Source:http://linkedlifedata.com/resource/chembl/compound/512814

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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/C25H26N4O3S/c1-33-20-5-2-16(3-6-20)12-19-14-21(28-25(26)27-19)17-8-10-29(11-9-17)24(30)18-4-7-22-23(13-18)32-15-31-22/h2-7,13-14,17H,8-12,15H2,1H3,(H2,26,27,28)
chemicalCompound:standardIn...	BWXNTQVNDUQUGB-UHFFFAOYSA-N
chemicalCompound:canonicalS...	CSc1ccc(Cc2cc(nc(N)n2)C3CCN(CC3)C(=O)c4ccc5OCOc5c4)cc1
chemicalCompound:molecularF...	C25H26N4O3S
chemicalCompound:moleculeId	512814
chemicalCompound:mwFreebase	462.564
chemicalCompound:alogp	3.95
chemicalCompound:hba	7
chemicalCompound:hbd	1
chemicalCompound:psa	115.87
chemicalCompound:rtb	5
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdLogP	2.945
chemicalCompound:acdLogD	2.944
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	462.564
chemicalCompound:acdMostBpk...	3.952
chemicalCompound:chemblId	CHEMBL457433
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:612814
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:2480908, activity:2480961, activity:2480964, activity:2480988, activity:2480997