406721

Source:http://linkedlifedata.com/resource/chembl/compound/406721

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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/C28H44BrN3O9/c1-28(2,3)41-27(38)30-16-12-10-8-6-4-5-7-9-11-13-21(34)40-23-22(35)20(18-33)39-25(23)32-17-19(14-15-29)24(36)31-26(32)37/h14-15,17,20,22-23,25,33,35H,4-13,16,18H2,1-3H3,(H,30,38)(H,31,36,37)/b15-14+/t20-,22-,23+,25-/m1/s1
chemicalCompound:standardIn...	KDSMSKFGBACPTI-GGXOYMCQSA-N
chemicalCompound:canonicalS...	CC(C)(C)OC(=O)NCCCCCCCCCCCC(=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...	C28 H44 Br N3 O9
chemicalCompound:moleculeId	406721
chemicalCompound:mwFreebase	646.568
chemicalCompound:alogp	3.432
chemicalCompound:hba	9
chemicalCompound:hbd	4
chemicalCompound:psa	163.72
chemicalCompound:rtb	19
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	1
chemicalCompound:medChemFri...	N
chemicalCompound:acdMostApk...	8.368
chemicalCompound:acdLogP	6.291
chemicalCompound:acdLogD	6.243
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	646.568
chemicalCompound:chemblId	CHEMBL400232
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:506721
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:2024125, activity:2024141, activity:2024178, activity:2024203, activity:2024233