548821

Source:http://linkedlifedata.com/resource/chembl/compound/548821

Download in:

Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:parent	chemicalCompound:662139
chemicalCompound:standardIn...	InChI=1S/C15H19N5OS.ClH/c1-10-5-2-3-7-12(10)13-19-20-15(22-13)18-14(16)17-9-11-6-4-8-21-11;/h2-3,5,7,11H,4,6,8-9H2,1H3,(H3,16,17,18,20);1H
chemicalCompound:standardIn...	RQRBLGCUKWJMKB-UHFFFAOYSA-N
chemicalCompound:canonicalS...	Cl.Cc1ccccc1c2nnc(NC(=N)NCC3CCCO3)s2
chemicalCompound:molecularF...	C15H20ClN5OS
chemicalCompound:moleculeId	548821
chemicalCompound:mwFreebase	317.409
chemicalCompound:alogp	2.244
chemicalCompound:hba	4
chemicalCompound:hbd	3
chemicalCompound:psa	111.16
chemicalCompound:rtb	6
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdLogP	3.199
chemicalCompound:acdLogD	3.172
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	353.87
chemicalCompound:acdMostBpk...	7.04
chemicalCompound:chemblId	CHEMBL535591
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:648821
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:739414