831053

Source:http://linkedlifedata.com/resource/chembl/compound/831053

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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:1312
chemicalCompound:standardIn...	InChI=1S/C18H14N4S.C2H6O/c19-17-15-10-14(7-8-16(15)21-18(20)22-17)23-13-6-5-11-3-1-2-4-12(11)9-13;1-2-3/h1-10H,(H4,19,20,21,22);3H,2H2,1H3
chemicalCompound:standardIn...	KEFLIPWUXAASFO-UHFFFAOYSA-N
chemicalCompound:canonicalS...	CCO.Nc1nc(N)c2cc(Sc3ccc4ccccc4c3)ccc2n1
chemicalCompound:molecularF...	C20H20N4OS
chemicalCompound:moleculeId	831053
chemicalCompound:mwFreebase	318.396
chemicalCompound:alogp	3.981
chemicalCompound:hba	5
chemicalCompound:hbd	2
chemicalCompound:psa	103.11
chemicalCompound:rtb	2
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdLogP	3.1
chemicalCompound:acdLogD	2.378
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	364.464
chemicalCompound:acdMostBpk...	7.992
chemicalCompound:chemblId	CHEMBL1407169
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:931053
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:3621353, activity:3664116, activity:3743812, activity:3771730, activity:3785342, activity:3830060, activity:3953675, activity:3965726, activity:4069319, activity:4111452, activity:4263459, activity:4333115, activity:4395980, activity:4419957, activity:4528731, activity:4709874, activity:4729757, activity:4734012, activity:4775569, activity:4787404, activity:4855503, activity:4884135, activity:4901682, activity:4929271, activity:5008206, activity:5337269, activity:5464918, activity:5499466, activity:5612630, activity:5650753, activity:5734113, activity:5773820, activity:5974625, activity:5983772, activity:6432064, activity:6672313, activity:6740375, activity:6847572, activity:6944347, activity:6987591, activity:7024872, activity:7041195, activity:7101347, activity:7249924, activity:7330061, activity:8242455, activity:8274996, activity:8360868, activity:8393031, activity:8434303, activity:8467955, activity:8505362, activity:8546027, activity:8552830, activity:8626773, activity:8687732, activity:8720551, activity:8742889, activity:8839819, activity:8846902, activity:8891440, activity:8924931, activity:8954972, activity:8996727, activity:9050849, activity:9133919