905213

Source:http://linkedlifedata.com/resource/chembl/compound/905213

Download in:

Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:parent	chemicalCompound:1045944
chemicalCompound:standardIn...	InChI=1S/C13H15N5S.ClH/c1-18-13(15-16-17-18)19-11-10-14-9-5-8-12-6-3-2-4-7-12;/h2-4,6-7,14H,9-11H2,1H3;1H
chemicalCompound:standardIn...	XDCGDTAJZBTEEH-UHFFFAOYSA-N
chemicalCompound:canonicalS...	Cl.Cn1nnnc1SCCNCC#Cc2ccccc2
chemicalCompound:molecularF...	C13H16ClN5S
chemicalCompound:moleculeId	905213
chemicalCompound:mwFreebase	273.357
chemicalCompound:alogp	2
chemicalCompound:hba	5
chemicalCompound:hbd	1
chemicalCompound:psa	80.93
chemicalCompound:rtb	7
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdLogP	3.126
chemicalCompound:acdLogD	3.085
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	309.818
chemicalCompound:acdMostBpk...	6.453
chemicalCompound:chemblId	CHEMBL1481329
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:1005213
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:4149776, activity:4237696, activity:4687947, activity:5745953, activity:6662641