21161

Source:http://linkedlifedata.com/resource/chembl/compound/21161

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/C29H30N2O6/c1-34-24-14-18-6-8-20(12-22(18)16-26(24)36-3)28(32)30-10-5-11-31-29(33)21-9-7-19-15-25(35-2)27(37-4)17-23(19)13-21/h6-9,12-17H,5,10-11H2,1-4H3,(H,30,32)(H,31,33)
chemicalCompound:standardIn...	NRGIHWUBMXHLNA-UHFFFAOYSA-N
chemicalCompound:canonicalS...	COc1cc2ccc(cc2cc1OC)C(=O)NCCCNC(=O)c3ccc4cc(OC)c(OC)cc4c3
chemicalCompound:molecularF...	C29 H30 N2 O6
chemicalCompound:moleculeId	21161
chemicalCompound:mwFreebase	502.558
chemicalCompound:alogp	3.708
chemicalCompound:hba	6
chemicalCompound:hbd	2
chemicalCompound:psa	95.12
chemicalCompound:rtb	10
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	1
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	13.822
chemicalCompound:acdLogP	3.316
chemicalCompound:acdLogD	3.316
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	502.558
chemicalCompound:chemblId	CHEMBL18216
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:121161
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:679281, activity:679282, activity:8234765, activity:8245385, activity:8299068, activity:8314235, activity:8400177, activity:8420357, activity:8477815, activity:8506293, activity:8519715, activity:8576061, activity:8596438, activity:8677511, activity:8723462, activity:8768057, activity:8804680, activity:8852443, activity:8903284, activity:8923869, activity:8966836, activity:9066251, activity:9071696, activity:9094907, activity:9097084, activity:9183943, activity:9232258, activity:9287547, activity:9356071, activity:9359460, activity:9439144, activity:9450230, activity:9517753, activity:9687412, activity:9701395, activity:9711841, activity:9791793, activity:9862800, activity:9887639, activity:9921310, activity:9963364, activity:10024674, activity:10040105, activity:10080653, activity:10152822, activity:10172165, activity:10212894, activity:10245568, activity:10272289, activity:10322005, activity:10368365, activity:10397904, activity:10438220, activity:10493855, activity:10591112, activity:10617351, activity:10671391, activity:10700085, activity:10793062