399361

Source:http://linkedlifedata.com/resource/chembl/compound/399361

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Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:synonym	synonym:399361_Aprepitant_FDA_ALTERNATIVE_NAME, synonym:399361_Aprepitant_INN, synonym:399361_Aprepitant_USAN, synonym:399361_Emend_TRADE_NAME, synonym:399361_MK-0869_RESEARCH_CODE, synonym:399361_MK-869_RESEARCH_CODE
chemicalCompound:standardIn...	InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1
chemicalCompound:standardIn...	ATALOFNDEOCMKK-OITMNORJSA-N
chemicalCompound:canonicalS...	C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1c3ccc(F)cc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F
chemicalCompound:molecularF...	C23H21F7N4O3
chemicalCompound:moleculeId	399361
chemicalCompound:mwFreebase	534.427
chemicalCompound:alogp	4.635
chemicalCompound:hba	5
chemicalCompound:hbd	2
chemicalCompound:psa	75.19
chemicalCompound:rtb	8
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	1
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	8.063
chemicalCompound:acdLogP	4.994
chemicalCompound:acdLogD	4.843
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	534.427
chemicalCompound:acdMostBpk...	4.376
chemicalCompound:chemblId	CHEMBL1471
chemicalCompound:maxPhase	4
chemicalCompound:therapeuti...	1
chemicalCompound:dosedIngre...	Yes
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:499361
chemicalCompound:moleculeTy...	moleculeType:Small molecule
chemicalCompound:oral	Yes
chemicalCompound:parenteral	No
chemicalCompound:topical	No
chemicalCompound:blackBoxWa...	No
chemicalCompound:naturalPro...	No
chemicalCompound:proDrug	No
chemicalCompound:prefName	APREPITANT
chemicalCompound:chebiParen...	https://linkedlifedata.com/resource/chebi/id/CHEBI:499361
chemicalCompound:firstAppro...	2003
chemicalCompound:activity	activity:178679, activity:178680, activity:178681, activity:178682, activity:178683, activity:178684, activity:178685, activity:178686, activity:178687, activity:178688, activity:178689, activity:178690, activity:178691, activity:178692, activity:178693, activity:178694, activity:178695, activity:178696, activity:178697, activity:178698, activity:178699, activity:178700, activity:1178717, activity:1254174, activity:1254175, activity:1254176, activity:1254177, activity:1254178, activity:1254179, activity:1254180, activity:1254181, activity:1254182, activity:1254183, activity:1254184, activity:1254185, activity:1254186, activity:1254187, activity:1254188, activity:1254189, activity:1254190, activity:1254191, activity:1254192, activity:1254193, activity:1254194, activity:1254195, activity:1254196, activity:1254197, activity:1254198, activity:1254199, activity:1254200, activity:1254201, activity:1254202, activity:1254203, activity:1254204, activity:1254205, activity:1254206, activity:1254207