497052

Source:http://linkedlifedata.com/resource/chembl/compound/497052

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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/C27H37N3O5S2/c1-4-5-9-14-30(37(34,35)21-12-13-22-25(16-21)36-18-28-22)17-24(31)23(15-20-10-7-6-8-11-20)29-27(33)26(32)19(2)3/h6-8,10-13,16,18-19,23-24,26,31-32H,4-5,9,14-15,17H2,1-3H3,(H,29,33)/t23-,24+,26-/m0/s1
chemicalCompound:standardIn...	SPKXREGBUTVOGY-GSLIJJQTSA-N
chemicalCompound:canonicalS...	CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)C(C)C)S(=O)(=O)c2ccc3ncsc3c2
chemicalCompound:molecularF...	C27H37N3O5S2
chemicalCompound:moleculeId	497052
chemicalCompound:mwFreebase	547.73
chemicalCompound:alogp	4.086
chemicalCompound:hba	6
chemicalCompound:hbd	3
chemicalCompound:psa	156.44
chemicalCompound:rtb	14
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	1
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	13.205
chemicalCompound:acdLogP	4.768
chemicalCompound:acdLogD	4.768
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	547.73
chemicalCompound:chemblId	CHEMBL476582
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:597052
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:2496861, activity:2496909