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530518
Source:
http://linkedlifedata.com/resource/chembl/compound/530518
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Subject
(
40
)
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Inference
Explicit and implicit
Explicit only
Implicit only
Statements in which the resource exists as a subject.
Predicate
Object
rdf:type
chembl:ChemicalCompound
chemicalCompound:parent
chemicalCompound:1193
chemicalCompound:standardIn...
InChI=1S/C12H14F3N5.ClH/c1-11(2)19-9(16)18-10(17)20(11)8-5-3-4-7(6-8)12(13,14)15;/h3-6H,1-2H3,(H4,16,17,18,19);1H
chemicalCompound:standardIn...
KGSUXLJNCVCBKP-UHFFFAOYSA-N
chemicalCompound:canonicalS...
Cl.CC1(C)N=C(N)N=C(N)N1c2cccc(c2)C(F)(F)F
chemicalCompound:molecularF...
C12H15ClF3N5
chemicalCompound:moleculeId
530518
chemicalCompound:mwFreebase
285.268
chemicalCompound:alogp
1.901
chemicalCompound:hba
5
chemicalCompound:hbd
2
chemicalCompound:psa
80
chemicalCompound:rtb
2
chemicalCompound:ro3Pass
N
chemicalCompound:numRo5viol...
0
chemicalCompound:medChemFri...
Y
chemicalCompound:acdLogP
1.181
chemicalCompound:acdLogD
-0.466
chemicalCompound:molecularS...
molecularSpecies:BASE
chemicalCompound:fullMwt
321.729
chemicalCompound:acdMostBpk...
9.292
chemicalCompound:chemblId
CHEMBL533390
chemicalCompound:maxPhase
0
chemicalCompound:therapeuti...
0
chemicalCompound:dosedIngre...
No
chemicalCompound:structureT...
structureType:MOL
chemicalCompound:chebi
https://linkedlifedata.com/resource/chebi/id/CHEBI:630518
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:2813832
,
activity:2816621
,
activity:2830851
,
activity:2831444
,
activity:2853186
,
activity:2863708