46595

Source:http://linkedlifedata.com/resource/chembl/compound/46595

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Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:standardIn...	InChI=1S/C23H28ClN5O5S/c24-15-5-9-17(10-6-15)35-13-19(21(31)32)28-22(33)27-11-1-2-18(29(27)23(28)34)20(30)26-12-14-3-7-16(25)8-4-14/h1-2,5-6,9-10,14,16,18-19H,3-4,7-8,11-13,25H2,(H,26,30)(H,31,32)/t14-,16-,18?,19?
chemicalCompound:standardIn...	ZXGGJZKKTCUTMP-MRIGUKBISA-N
chemicalCompound:canonicalS...	N[C@@H]1CC[C@@H](CNC(=O)C2C=CCN3N2C(=O)N(C(CSc4ccc(Cl)cc4)C(=O)O)C3=O)CC1
chemicalCompound:molecularF...	C23 H28 Cl N5 O5 S
chemicalCompound:moleculeId	46595
chemicalCompound:mwFreebase	522.017
chemicalCompound:alogp	-0.301
chemicalCompound:hba	7
chemicalCompound:hbd	3
chemicalCompound:psa	161.57
chemicalCompound:rtb	8
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	1
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	3.686
chemicalCompound:acdLogP	3.5
chemicalCompound:acdLogD	1
chemicalCompound:molecularS...	molecularSpecies:ZWITTERION
chemicalCompound:fullMwt	522.017
chemicalCompound:acdMostBpk...	10.489
chemicalCompound:chemblId	CHEMBL290795
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:146595
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:1160151, activity:1160152