556419

Source:http://linkedlifedata.com/resource/chembl/compound/556419

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/C20H25N7O5S/c21-12(20(30)31)3-6-33-8-13-15(28)16(29)19(32-13)27-10-26-14-17(24-9-25-18(14)27)23-7-11-1-4-22-5-2-11/h1-2,4-5,9-10,12-13,15-16,19,28-29H,3,6-8,21H2,(H,30,31)(H,23,24,25)/t12?,13-,15-,16-,19-/m1/s1
chemicalCompound:standardIn...	VQOWPWAOTNFGDX-XTMLTMLVSA-N
chemicalCompound:canonicalS...	NC(CCSC[C@@H]1O[C@H]([C@@H](O)[C@@H]1O)n2cnc3c(NCc4ccncc4)ncnc23)C(=O)O
chemicalCompound:molecularF...	C20H25N7O5S
chemicalCompound:moleculeId	556419
chemicalCompound:mwFreebase	475.521
chemicalCompound:alogp	-3.368
chemicalCompound:hba	12
chemicalCompound:hbd	5
chemicalCompound:psa	206.83
chemicalCompound:rtb	10
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	1
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	2.223
chemicalCompound:acdLogP	-0.367
chemicalCompound:acdLogD	-2.872
chemicalCompound:molecularS...	molecularSpecies:ZWITTERION
chemicalCompound:fullMwt	475.521
chemicalCompound:acdMostBpk...	9.474
chemicalCompound:chemblId	CHEMBL560306
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:656419
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:2676554, activity:2676574