54697

Source:http://linkedlifedata.com/resource/chembl/compound/54697

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/C24H26N2O3/c1-23(2)9-10-24(3,4)17-12-20-19(11-16(17)23)25-18(13-21(27)26-20)14-5-7-15(8-6-14)22(28)29/h5-8,11-12H,9-10,13H2,1-4H3,(H,26,27)(H,28,29)
chemicalCompound:standardIn...	GHONRQFRPICBLA-UHFFFAOYSA-N
chemicalCompound:canonicalS...	CC1(C)CCC(C)(C)c2cc3N=C(CC(=O)Nc3cc12)c4ccc(cc4)C(=O)O
chemicalCompound:molecularF...	C24 H26 N2 O3
chemicalCompound:moleculeId	54697
chemicalCompound:mwFreebase	390.475
chemicalCompound:alogp	4.601
chemicalCompound:hba	4
chemicalCompound:hbd	2
chemicalCompound:psa	78.76
chemicalCompound:rtb	2
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	3.132
chemicalCompound:acdLogP	4.011
chemicalCompound:acdLogD	1
chemicalCompound:molecularS...	molecularSpecies:ACID
chemicalCompound:fullMwt	390.475
chemicalCompound:acdMostBpk...	3.982
chemicalCompound:chemblId	CHEMBL40174
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:154697
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:528149