414216

Source:http://linkedlifedata.com/resource/chembl/compound/414216

Download in:

Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:parent	chemicalCompound:680177
chemicalCompound:standardIn...	InChI=1S/C37H42FN3O6.Na/c1-23(2)41-31(19-18-29(42)20-30(43)21-32(44)45)33(26-14-16-28(38)17-15-26)34(25-8-6-5-7-9-25)35(41)36(46)39-22-24-10-12-27(13-11-24)37(47)40(3)4;/h5-17,23,29-30,42-43H,18-22H2,1-4H3,(H,39,46)(H,44,45);/q;+1/p-1/t29-,30-;/m1./s1
chemicalCompound:standardIn...	ADPQOEOXAJGRGO-GAQUOPITSA-M
chemicalCompound:canonicalS...	[Na+].CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(c2ccc(F)cc2)c(c3ccccc3)c1C(=O)NCc4ccc(cc4)C(=O)N(C)C
chemicalCompound:molecularF...	C37 H41 F N3 O6 . Na
chemicalCompound:moleculeId	414216
chemicalCompound:mwFreebase	643.744
chemicalCompound:alogp	4.948
chemicalCompound:hba	6
chemicalCompound:hbd	4
chemicalCompound:psa	132.1
chemicalCompound:rtb	14
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	1
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	4.306
chemicalCompound:acdLogP	2.504
chemicalCompound:acdLogD	-0.584
chemicalCompound:molecularS...	molecularSpecies:ACID
chemicalCompound:fullMwt	665.726
chemicalCompound:chemblId	CHEMBL251499
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:514216
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:2036430, activity:2036460, activity:2036490, activity:2036519