68700

Source:http://linkedlifedata.com/resource/chembl/compound/68700

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Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:standardIn...	InChI=1S/C31H41N7O4/c1-18(2)13-23(34-3)29(40)37-25(16-32)30(41)36-24(14-19-9-5-4-6-10-19)31(42)38-17-26-21(15-27(38)28(33)39)20-11-7-8-12-22(20)35-26/h4-12,18,23-25,27,34-35H,13-17,32H2,1-3H3,(H2,33,39)(H,36,41)(H,37,40)/t23-,24+,25+,27+/m1/s1
chemicalCompound:standardIn...	QEIVQUMCZWLWHO-AQCTUAEDSA-N
chemicalCompound:canonicalS...	CN[C@H](CC(C)C)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C(=O)N
chemicalCompound:molecularF...	C31 H41 N7 O4
chemicalCompound:moleculeId	68700
chemicalCompound:mwFreebase	575.702
chemicalCompound:alogp	1.25
chemicalCompound:hba	6
chemicalCompound:hbd	6
chemicalCompound:psa	175.44
chemicalCompound:rtb	12
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	2
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	13.644
chemicalCompound:acdLogP	1.682
chemicalCompound:acdLogD	0.449
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	575.702
chemicalCompound:acdMostBpk...	8.489
chemicalCompound:chemblId	CHEMBL297389
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:168700
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:672055, activity:672056