963998

Source:http://linkedlifedata.com/resource/chembl/compound/963998

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/C13H12ClN5OS/c1-2-7-19-17-13(16-18-19)15-12(20)11-10(14)8-5-3-4-6-9(8)21-11/h3-6H,2,7H2,1H3,(H,15,17,20)
chemicalCompound:standardIn...	RQGOJJLTDADSHX-UHFFFAOYSA-N
chemicalCompound:canonicalS...	CCCn1nnc(NC(=O)c2sc3ccccc3c2Cl)n1
chemicalCompound:molecularF...	C13H12ClN5OS
chemicalCompound:moleculeId	963998
chemicalCompound:mwFreebase	321.785
chemicalCompound:alogp	3.881
chemicalCompound:hba	4
chemicalCompound:hbd	1
chemicalCompound:psa	100.94
chemicalCompound:rtb	4
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	8.826
chemicalCompound:acdLogP	3.572
chemicalCompound:acdLogD	3.549
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	321.785
chemicalCompound:acdMostBpk...	1.164
chemicalCompound:chemblId	CHEMBL1540114
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:1063998
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:3821388, activity:3858603, activity:3867405, activity:4134448, activity:4214128, activity:4417198, activity:4437981, activity:4659836, activity:4692380, activity:4814338, activity:4846124, activity:4872594, activity:4878407, activity:4954197, activity:5424879, activity:5650285, activity:5785059, activity:5890945, activity:7099936, activity:7420127