515799

Source:http://linkedlifedata.com/resource/chembl/compound/515799

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/C23H23ClN2O3/c24-21-9-5-10-22(25-21)26(19-7-2-1-3-8-19)16-17-29-20-14-12-18(13-15-20)6-4-11-23(27)28/h1-3,5,7-10,12-15H,4,6,11,16-17H2,(H,27,28)
chemicalCompound:standardIn...	IKLDPCIRQZUTIB-UHFFFAOYSA-N
chemicalCompound:canonicalS...	OC(=O)CCCc1ccc(OCCN(c2ccccc2)c3cccc(Cl)n3)cc1
chemicalCompound:molecularF...	C23H23ClN2O3
chemicalCompound:moleculeId	515799
chemicalCompound:mwFreebase	410.893
chemicalCompound:alogp	5.42
chemicalCompound:hba	5
chemicalCompound:hbd	1
chemicalCompound:psa	62.66
chemicalCompound:rtb	10
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	1
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	4.769
chemicalCompound:acdLogP	6.12
chemicalCompound:acdLogD	3.519
chemicalCompound:molecularS...	molecularSpecies:ACID
chemicalCompound:fullMwt	410.893
chemicalCompound:acdMostBpk...	1.826
chemicalCompound:chemblId	CHEMBL459168
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:615799
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:2383170, activity:2383197