629093

Source:http://linkedlifedata.com/resource/chembl/compound/629093

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/C16H12Cl2N4OS/c17-12-6-7-14(13(18)8-12)23-10-15-20-21-16(24)22(15)19-9-11-4-2-1-3-5-11/h1-9H,10H2,(H,21,24)/b19-9+
chemicalCompound:standardIn...	HRJCSHCAYGGSRC-DJKKODMXSA-N
chemicalCompound:canonicalS...	Clc1ccc(OCC2=NNC(=S)N2\N=C\c3ccccc3)c(Cl)c1
chemicalCompound:molecularF...	C16H12Cl2N4OS
chemicalCompound:moleculeId	629093
chemicalCompound:mwFreebase	379.264
chemicalCompound:alogp	4.911
chemicalCompound:hba	4
chemicalCompound:hbd	1
chemicalCompound:psa	81.31
chemicalCompound:rtb	5
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	N
chemicalCompound:acdMostApk...	8.067
chemicalCompound:acdLogP	3.912
chemicalCompound:acdLogD	3.858
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	379.264
chemicalCompound:acdMostBpk...	0.645
chemicalCompound:chemblId	CHEMBL1087190
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:729093
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:3277785, activity:3277795