112495

Source:http://linkedlifedata.com/resource/chembl/compound/112495

Download in:

Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:standardIn...	InChI=1S/C19H21FN4O2S/c1-13(27)22-11-16-12-24(19(25)26-16)15-2-3-18(17(20)10-15)23-8-5-14(4-7-21)6-9-23/h2-4,10,16H,5-6,8-9,11-12H2,1H3,(H,22,27)/t16-/m0/s1
chemicalCompound:standardIn...	RMFLSFOARRWYQQ-INIZCTEOSA-N
chemicalCompound:canonicalS...	C\C(=N\C[C@H]1CN(C(=O)O1)c2ccc(N3CCC(=CC#N)CC3)c(F)c2)\S
chemicalCompound:molecularF...	C19 H21 F N4 O2 S
chemicalCompound:moleculeId	112495
chemicalCompound:mwFreebase	388.459
chemicalCompound:alogp	3.258
chemicalCompound:hba	6
chemicalCompound:hbd	1
chemicalCompound:psa	107.73
chemicalCompound:rtb	4
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	N
chemicalCompound:acdMostApk...	-1.718
chemicalCompound:acdLogP	2.069
chemicalCompound:acdLogD	-0.549
chemicalCompound:molecularS...	molecularSpecies:ZWITTERION
chemicalCompound:fullMwt	388.459
chemicalCompound:acdMostBpk...	9.207
chemicalCompound:chemblId	CHEMBL68694
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:212495
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:195312, activity:195313, activity:195314, activity:195315, activity:195316, activity:195317, activity:195318, activity:195319, activity:195320, activity:195321, activity:195322