423758

Source:http://linkedlifedata.com/resource/chembl/compound/423758

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/C33H35F3N2O4/c1-3-42-27-17-24(31-21(2)12-13-29(31)39)16-25(18-27)32(41)38-28(15-22-8-5-4-6-9-22)30(40)20-37-19-23-10-7-11-26(14-23)33(34,35)36/h4-11,14,16-18,28,30,37,40H,3,12-13,15,19-20H2,1-2H3,(H,38,41)/t28-,30+/m0/s1
chemicalCompound:standardIn...	WWXGDXAFNGFFSZ-MFMCTBQISA-N
chemicalCompound:canonicalS...	CCOc1cc(cc(c1)C2=C(C)CCC2=O)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(c4)C(F)(F)F
chemicalCompound:molecularF...	C33 H35 F3 N2 O4
chemicalCompound:moleculeId	423758
chemicalCompound:mwFreebase	580.637
chemicalCompound:alogp	5.851
chemicalCompound:hba	5
chemicalCompound:hbd	3
chemicalCompound:psa	87.66
chemicalCompound:rtb	13
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	2
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	13.856
chemicalCompound:acdLogP	3.974
chemicalCompound:acdLogD	3.09
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	580.637
chemicalCompound:acdMostBpk...	8.237
chemicalCompound:chemblId	CHEMBL400654
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:523758
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:2077036, activity:2077058, activity:2077080