217774

Source:http://linkedlifedata.com/resource/chembl/compound/217774

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/C45H67N3O11/c1-13-35-45(8)39(48(43(53)59-45)21-15-14-16-30-19-20-46-33-18-17-31(54-11)23-32(30)33)27(4)36(49)25(2)24-44(7,55-12)40(28(5)37(50)29(6)41(52)57-35)58-42-38(51)34(47(9)10)22-26(3)56-42/h17-20,23,25-29,34-35,38-40,42,51H,13-16,21-22,24H2,1-12H3/t25-,26-,27+,28+,29-,34+,35-,38-,39-,40-,42+,44-,45-/m1/s1
chemicalCompound:standardIn...	JYCGMFPSHHSMOI-BMFDUMNWSA-N
chemicalCompound:canonicalS...	CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3N(CCCCc4ccnc5ccc(OC)cc45)C(=O)O[C@]13C)OC
chemicalCompound:molecularF...	C45 H67 N3 O11
chemicalCompound:moleculeId	217774
chemicalCompound:mwFreebase	826.027
chemicalCompound:alogp	5.978
chemicalCompound:hba	13
chemicalCompound:hbd	1
chemicalCompound:psa	163.26
chemicalCompound:rtb	11
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	3
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	10.854
chemicalCompound:acdLogP	7.001
chemicalCompound:acdLogD	6.258
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	826.027
chemicalCompound:acdMostBpk...	8.133
chemicalCompound:chemblId	CHEMBL407144
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:317774
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:444364, activity:444365, activity:444366, activity:444367, activity:444368, activity:444369, activity:444370, activity:444371, activity:444372, activity:444373, activity:444374