23940

Source:http://linkedlifedata.com/resource/chembl/compound/23940

Download in:

Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:parent	chemicalCompound:652268
chemicalCompound:standardIn...	InChI=1S/C16H24N12O3.H2O4S/c1-27-7-10(25-12(27)14(30)21-4-3-8(17)18)26-15(31)13-24-9(6-28(13)2)23-11(29)5-22-16(19)20;1-5(2,3)4/h6-7H,3-5H2,1-2H3,(H3,17,18)(H,21,30)(H,23,29)(H,26,31)(H4,19,20,22);(H2,1,2,3,4)
chemicalCompound:standardIn...	QLAJYXVFIQUGDH-UHFFFAOYSA-N
chemicalCompound:canonicalS...	Cn1cc(NC(=O)c2nc(NC(=O)CNC(=N)N)cn2C)nc1C(=O)NCCC(=N)N.OS(=O)(=O)O
chemicalCompound:molecularF...	C16H26N12O7S
chemicalCompound:moleculeId	23940
chemicalCompound:mwFreebase	432.44
chemicalCompound:alogp	-2.918
chemicalCompound:hba	7
chemicalCompound:hbd	8
chemicalCompound:psa	234.71
chemicalCompound:rtb	10
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	1
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	11.973
chemicalCompound:acdLogP	-0.849
chemicalCompound:acdLogD	-3.846
chemicalCompound:molecularS...	molecularSpecies:BASE
chemicalCompound:fullMwt	530.519
chemicalCompound:acdMostBpk...	11.519
chemicalCompound:chemblId	CHEMBL20157
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:123940
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:323761, activity:323762, activity:323763, activity:323764, activity:323765, activity:323766, activity:323767, activity:323768, activity:323769