417853

Source:http://linkedlifedata.com/resource/chembl/compound/417853

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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/C41H52N6O3S/c1-24(2)50-40(49)45-39(46-17-14-29(23-46)28-12-15-42-16-13-28)43-22-27(5)35-33-21-34(41(6,7)38(48)47-31-8-9-32(47)11-10-31)51-37(33)44-36(35)30-19-25(3)18-26(4)20-30/h12-13,15-16,18-21,24,27,29,31-32,44H,8-11,14,17,22-23H2,1-7H3,(H,43,45,49)/t27-,29?,31?,32?/m1/s1
chemicalCompound:standardIn...	HBEOQECBELMPFM-JOHFNQGMSA-N
chemicalCompound:canonicalS...	CC(C)OC(=O)\N=C(\NC[C@@H](C)c1c([nH]c2sc(cc12)C(C)(C)C(=O)N3C4CCC3CC4)c5cc(C)cc(C)c5)/N6CCC(C6)c7ccncc7
chemicalCompound:molecularF...	C41 H52 N6 O3 S
chemicalCompound:moleculeId	417853
chemicalCompound:mwFreebase	708.955
chemicalCompound:alogp	8.09
chemicalCompound:hba	7
chemicalCompound:hbd	2
chemicalCompound:psa	131.16
chemicalCompound:rtb	11
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	2
chemicalCompound:medChemFri...	N
chemicalCompound:acdLogP	7.259
chemicalCompound:acdLogD	7.198
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	708.955
chemicalCompound:acdMostBpk...	6.404
chemicalCompound:chemblId	CHEMBL399856
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:517853
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:2052095, activity:2052101, activity:2052107, activity:2052112