52105

Source:http://linkedlifedata.com/resource/chembl/compound/52105

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/C13H13N3O2/c1-10(7-16-9-14-8-15-16)13(17)11-3-5-12(18-2)6-4-11/h3-6,8-9H,1,7H2,2H3
chemicalCompound:standardIn...	LSMAOAXPPAMNHA-UHFFFAOYSA-N
chemicalCompound:canonicalS...	COc1ccc(cc1)C(=O)C(=C)Cn2cncn2
chemicalCompound:molecularF...	C13 H13 N3 O2
chemicalCompound:moleculeId	52105
chemicalCompound:mwFreebase	243.261
chemicalCompound:alogp	1.76
chemicalCompound:hba	4
chemicalCompound:hbd	0
chemicalCompound:psa	57.01
chemicalCompound:rtb	5
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	N
chemicalCompound:acdLogP	0.791
chemicalCompound:acdLogD	0.791
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	243.261
chemicalCompound:acdMostBpk...	2.381
chemicalCompound:chemblId	CHEMBL34240
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:152105
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:57913, activity:57914, activity:57915