414211

Source:http://linkedlifedata.com/resource/chembl/compound/414211

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Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:parent	chemicalCompound:681312
chemicalCompound:standardIn...	InChI=1S/C35H39FN2O6.Na/c1-22(2)38-30(17-16-27(39)19-28(40)20-31(41)42)32(25-12-14-26(36)15-13-25)33(24-9-5-4-6-10-24)34(38)35(43)37-21-23-8-7-11-29(18-23)44-3;/h4-15,18,22,27-28,39-40H,16-17,19-21H2,1-3H3,(H,37,43)(H,41,42);/q;+1/p-1/t27-,28-;/m1./s1
chemicalCompound:standardIn...	XKRQTINUKMXJMW-LTRMXRMOSA-M
chemicalCompound:canonicalS...	[Na+].COc1cccc(CNC(=O)c2c(c3ccccc3)c(c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])n2C(C)C)c4ccc(F)cc4)c1
chemicalCompound:molecularF...	C35 H38 F N2 O6 . Na
chemicalCompound:moleculeId	414211
chemicalCompound:mwFreebase	602.692
chemicalCompound:alogp	5.517
chemicalCompound:hba	6
chemicalCompound:hbd	4
chemicalCompound:psa	121.02
chemicalCompound:rtb	14
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	2
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	4.306
chemicalCompound:acdLogP	4.276
chemicalCompound:acdLogD	1.188
chemicalCompound:molecularS...	molecularSpecies:ACID
chemicalCompound:fullMwt	624.674
chemicalCompound:chemblId	CHEMBL399315
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:514211
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:2036433, activity:2036463, activity:2036493