621

Source:http://linkedlifedata.com/resource/chembl/compound/621

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/C27H32N2O5S/c1-15-16(2)24-22(17(3)23(15)30)20(27(4,5)34-24)14-29(6)11-12-33-19-9-7-18(8-10-19)13-21-25(31)28-26(32)35-21/h7-10,13,20,30H,11-12,14H2,1-6H3,(H,28,31,32)/b21-13-
chemicalCompound:standardIn...	UQTBFJKRXXWVLC-BKUYFWCQSA-N
chemicalCompound:canonicalS...	CN(CCOc1ccc(\C=C\2/SC(=O)NC2=O)cc1)CC3c4c(C)c(O)c(C)c(C)c4OC3(C)C
chemicalCompound:molecularF...	C27 H32 N2 O5 S
chemicalCompound:moleculeId	621
chemicalCompound:mwFreebase	496.618
chemicalCompound:alogp	5.209
chemicalCompound:hba	7
chemicalCompound:hbd	2
chemicalCompound:psa	113.4
chemicalCompound:rtb	7
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	1
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	7.557
chemicalCompound:acdLogP	3.984
chemicalCompound:acdLogD	3.272
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	496.618
chemicalCompound:acdMostBpk...	7.792
chemicalCompound:chemblId	CHEMBL269773
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:100621
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:383887, activity:383888, activity:1036485, activity:1036486, activity:1036517, activity:1036518