84308

Source:http://linkedlifedata.com/resource/chembl/compound/84308

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/C20H19F3N6O6S2/c1-35-27-11(10-6-37-19(24)25-10)14(30)26-12-16(32)29-13(18(33)34)9(5-36-17(12)29)4-8-2-3-28(15(8)31)7-20(21,22)23/h4,6,12,17H,2-3,5,7H2,1H3,(H2,24,25)(H,26,30)(H,33,34)/b8-4+,27-11-/t12-,17-/m1/s1
chemicalCompound:standardIn...	IXTLUSLXOQWDHU-ZJKQKGKDSA-N
chemicalCompound:canonicalS...	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)\C=C\3/CCN(CC(F)(F)F)C3=O)\c4csc(N)n4
chemicalCompound:molecularF...	C20 H19 F3 N6 O6 S2
chemicalCompound:moleculeId	84308
chemicalCompound:mwFreebase	560.527
chemicalCompound:alogp	0.24
chemicalCompound:hba	10
chemicalCompound:hbd	3
chemicalCompound:psa	221.05
chemicalCompound:rtb	8
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	1
chemicalCompound:medChemFri...	N
chemicalCompound:acdMostApk...	2.459
chemicalCompound:acdLogP	1.419
chemicalCompound:acdLogD	-2.355
chemicalCompound:molecularS...	molecularSpecies:ACID
chemicalCompound:fullMwt	560.527
chemicalCompound:acdMostBpk...	1.699
chemicalCompound:chemblId	CHEMBL52661
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:184308
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:158533, activity:158534, activity:158535, activity:158536, activity:158537, activity:158538, activity:158539, activity:158540, activity:158541