153321

Source:http://linkedlifedata.com/resource/chembl/compound/153321

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/C35H33ClN2O4S/c1-22-17-28-31(42-21-27-14-11-25(19-37-27)24-7-5-4-6-8-24)16-15-29-32(28)33(43(22)41)30(18-35(2,3)34(39)40)38(29)20-23-9-12-26(36)13-10-23/h4-16,19,22H,17-18,20-21H2,1-3H3,(H,39,40)/t22-,43?/m1/s1
chemicalCompound:standardIn...	AADUXTNZXBDKCQ-QZGPFWCRSA-N
chemicalCompound:canonicalS...	C[C@@H]1Cc2c(OCc3ccc(cn3)c4ccccc4)ccc5c2c([S+]1[O-])c(CC(C)(C)C(=O)O)n5Cc6ccc(Cl)cc6
chemicalCompound:molecularF...	C35H33ClN2O4S
chemicalCompound:moleculeId	153321
chemicalCompound:mwFreebase	613.166
chemicalCompound:alogp	7.797
chemicalCompound:hba	5
chemicalCompound:hbd	1
chemicalCompound:psa	100.63
chemicalCompound:rtb	9
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	2
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	-6.287
chemicalCompound:molecularS...	molecularSpecies:ACID
chemicalCompound:fullMwt	613.166
chemicalCompound:chemblId	CHEMBL319478
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:253321
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:1160292, activity:1160293