628142

Source:http://linkedlifedata.com/resource/chembl/compound/628142

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/C39H49N3O9S2/c1-29(2)13-10-14-30(3)15-11-16-31(4)22-28-52-35-21-9-8-19-33(35)37(43)41-23-12-20-34(41)39(44)50-27-25-48-24-26-49-36-38(42(45)51-40-36)53(46,47)32-17-6-5-7-18-32/h5-9,13,15,17-19,21-22,34H,10-12,14,16,20,23-28H2,1-4H3/b30-15+,31-22+/t34-/m0/s1
chemicalCompound:standardIn...	WBEBANORPCGJMO-YXAZKUIBSA-N
chemicalCompound:canonicalS...	CC(=CCC\C(=C\CC\C(=C\CSc1ccccc1C(=O)N2CCC[C@H]2C(=O)OCCOCCOc3no[n+]([O-])c3S(=O)(=O)c4ccccc4)\C)\C)C
chemicalCompound:molecularF...	C39H49N3O9S2
chemicalCompound:moleculeId	628142
chemicalCompound:mwFreebase	767.951
chemicalCompound:alogp	6.004
chemicalCompound:hba	10
chemicalCompound:hbd	0
chemicalCompound:psa	184.37
chemicalCompound:rtb	21
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	2
chemicalCompound:medChemFri...	Y
chemicalCompound:acdLogP	8.762
chemicalCompound:acdLogD	8.762
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	767.951
chemicalCompound:chemblId	CHEMBL1097311
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:728142
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:3281741, activity:3281759, activity:3281777, activity:3281795, activity:3281813, activity:3281819, activity:3281825, activity:3281831, activity:3281837, activity:3281843