61225

Source:http://linkedlifedata.com/resource/chembl/compound/61225

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/C25H26Cl2N4O3/c1-31-6-4-5-15(13-31)14-34-24-9-20-17(7-23(24)33-3)25(16(11-28)12-29-20)30-21-10-22(32-2)19(27)8-18(21)26/h7-10,12,15H,4-6,13-14H2,1-3H3,(H,29,30)
chemicalCompound:standardIn...	MXWHSGSOZDOVLL-UHFFFAOYSA-N
chemicalCompound:canonicalS...	COc1cc(Nc2c(cnc3cc(OCC4CCCN(C)C4)c(OC)cc23)C#N)c(Cl)cc1Cl
chemicalCompound:molecularF...	C25 H26 Cl2 N4 O3
chemicalCompound:moleculeId	61225
chemicalCompound:mwFreebase	501.405
chemicalCompound:alogp	5.419
chemicalCompound:hba	7
chemicalCompound:hbd	1
chemicalCompound:psa	79.64
chemicalCompound:rtb	7
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	2
chemicalCompound:medChemFri...	Y
chemicalCompound:acdLogP	4.539
chemicalCompound:acdLogD	2.798
chemicalCompound:molecularS...	molecularSpecies:BASE
chemicalCompound:fullMwt	501.405
chemicalCompound:acdMostBpk...	9.152
chemicalCompound:chemblId	CHEMBL40557
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:161225
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:466342, activity:466343, activity:466344