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452111
Source:
http://linkedlifedata.com/resource/chembl/compound/452111
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Subject
(
65
)
Predicate
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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:standardIn...
InChI=1S/C24H21N3O3/c1-25-10-5-11-27-18-9-8-15(28)12-17(18)20-19(27)13-16(14-6-3-2-4-7-14)21-22(20)24(30)26-23(21)29/h2-4,6-9,12-13,25,28H,5,10-11H2,1H3,(H,26,29,30)
chemicalCompound:standardIn...
XPXBNZVQUPUXHO-UHFFFAOYSA-N
chemicalCompound:canonicalS...
CNCCCn1c2ccc(O)cc2c3c4C(=O)NC(=O)c4c(cc13)c5ccccc5
chemicalCompound:molecularF...
C24H21N3O3
chemicalCompound:moleculeId
452111
chemicalCompound:mwFreebase
399.442
chemicalCompound:alogp
3.297
chemicalCompound:hba
4
chemicalCompound:hbd
3
chemicalCompound:psa
83.36
chemicalCompound:rtb
5
chemicalCompound:ro3Pass
N
chemicalCompound:numRo5viol...
0
chemicalCompound:medChemFri...
Y
chemicalCompound:acdMostApk...
9.024
chemicalCompound:acdLogP
4.17
chemicalCompound:acdLogD
1.41
chemicalCompound:molecularS...
molecularSpecies:BASE
chemicalCompound:fullMwt
399.442
chemicalCompound:acdMostBpk...
10.565
chemicalCompound:chemblId
CHEMBL455192
chemicalCompound:maxPhase
0
chemicalCompound:therapeuti...
0
chemicalCompound:dosedIngre...
No
chemicalCompound:structureT...
structureType:MOL
chemicalCompound:chebi
https://linkedlifedata.com/resource/chebi/id/CHEBI:552111
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:2238828
,
activity:2238829
,
activity:2238830
,
activity:2239818
,
activity:2239819
,
activity:2239820
,
activity:2239821
,
activity:2239822
,
activity:2239823
,
activity:2239824
,
activity:2239825
,
activity:2239826
,
activity:2239827
,
activity:2239828
,
activity:2239829
,
activity:2239830
,
activity:2239831
,
activity:2239832
,
activity:2239833
,
activity:2239834
,
activity:2239835
,
activity:2239836
,
activity:2239837
,
activity:2239838
,
activity:2239839
,
activity:2239840
,
activity:2239841
,
activity:2239842
,
activity:2239843
,
activity:2239844
,
activity:2239845