1282445

Source:http://linkedlifedata.com/resource/chembl/compound/1282445

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/C20H15ClN2O4S/c1-12(2)20(24)16-8-7-15(9-17(16)21)27-10-19-22-18(11-28-19)13-3-5-14(6-4-13)23(25)26/h3-9,11H,1,10H2,2H3
chemicalCompound:standardIn...	LCQGRDZOJFYDEK-UHFFFAOYSA-N
chemicalCompound:canonicalS...	CC(=C)C(=O)c1ccc(OCc2nc(cs2)c3ccc(cc3)[N+](=O)[O-])cc1Cl
chemicalCompound:molecularF...	C20H15ClN2O4S
chemicalCompound:moleculeId	1282445
chemicalCompound:mwFreebase	414.862
chemicalCompound:alogp	5.435
chemicalCompound:hba	5
chemicalCompound:hbd	0
chemicalCompound:psa	113.25
chemicalCompound:rtb	7
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	1
chemicalCompound:medChemFri...	N
chemicalCompound:acdLogP	3.838
chemicalCompound:acdLogD	3.838
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	414.862
chemicalCompound:acdMostBpk...	0.409
chemicalCompound:chemblId	CHEMBL1956919
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:1382445
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:8059100, activity:8059123