813

Source:http://linkedlifedata.com/resource/chembl/compound/813

Download in:

Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:standardIn...	InChI=1S/C24H30N2O2S2/c1-7-28-21(27)16-8-10-17(11-9-16)25-22(29)26-19-13-18-20(12-15(19)2)30-24(5,6)14-23(18,3)4/h8-13H,7,14H2,1-6H3,(H2,25,26,29)
chemicalCompound:standardIn...	PEDXWASSKCBZSV-UHFFFAOYSA-N
chemicalCompound:canonicalS...	CCOC(=O)c1ccc(N\C(=N\c2cc3c(SC(C)(C)CC3(C)C)cc2C)\S)cc1
chemicalCompound:molecularF...	C24 H30 N2 O2 S2
chemicalCompound:moleculeId	813
chemicalCompound:mwFreebase	442.637
chemicalCompound:alogp	6.61
chemicalCompound:hba	6
chemicalCompound:hbd	2
chemicalCompound:psa	114.79
chemicalCompound:rtb	6
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	1
chemicalCompound:medChemFri...	N
chemicalCompound:acdMostApk...	-8.355
chemicalCompound:acdLogP	6.429
chemicalCompound:acdLogD	3.954
chemicalCompound:molecularS...	molecularSpecies:ZWITTERION
chemicalCompound:fullMwt	442.637
chemicalCompound:acdMostBpk...	10.388
chemicalCompound:chemblId	CHEMBL6825
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:100813
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:1062598, activity:1062599, activity:1062600, activity:1062601, activity:1062602, activity:1062603