406718

Source:http://linkedlifedata.com/resource/chembl/compound/406718

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Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:standardIn...	InChI=1S/C20H28BrN3O9/c1-20(2,3)33-19(30)22-8-4-5-13(26)32-15-14(27)12(10-25)31-17(15)24-9-11(6-7-21)16(28)23-18(24)29/h6-7,9,12,14-15,17,25,27H,4-5,8,10H2,1-3H3,(H,22,30)(H,23,28,29)/b7-6+/t12-,14-,15+,17-/m1/s1
chemicalCompound:standardIn...	MQFTYOSSTNGEII-LKFLUANLSA-N
chemicalCompound:canonicalS...	CC(C)(C)OC(=O)NCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1N2C=C(\C=C\Br)C(=O)NC2=O
chemicalCompound:molecularF...	C20 H28 Br N3 O9
chemicalCompound:moleculeId	406718
chemicalCompound:mwFreebase	534.355
chemicalCompound:alogp	-0.217
chemicalCompound:hba	9
chemicalCompound:hbd	4
chemicalCompound:psa	163.72
chemicalCompound:rtb	11
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	1
chemicalCompound:medChemFri...	N
chemicalCompound:acdMostApk...	8.368
chemicalCompound:acdLogP	2.401
chemicalCompound:acdLogD	2.353
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	534.355
chemicalCompound:chemblId	CHEMBL398594
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:506718
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:2024128, activity:2024144, activity:2024181, activity:2024206, activity:2024236