189361

Source:http://linkedlifedata.com/resource/chembl/compound/189361

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/C36H50N6O7S/c1-8-49-35(47)39-30(23(2)3)32(44)41-42(20-25-14-16-26(17-15-25)29-19-37-22-50-29)21-28(43)27(18-24-12-10-9-11-13-24)38-33(45)31(36(4,5)6)40-34(46)48-7/h9-17,19,22-23,27-28,30-31,43H,8,18,20-21H2,1-7H3,(H,38,45)(H,39,47)(H,40,46)(H,41,44)/t27-,28-,30-,31+/m0/s1
chemicalCompound:standardIn...	ZSNULXPDQVLDNK-UOPKXQBNSA-N
chemicalCompound:canonicalS...	CCOC(=O)N[C@@H](C(C)C)C(=O)NN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc2ccc(cc2)c3cncs3
chemicalCompound:molecularF...	C36 H50 N6 O7 S
chemicalCompound:moleculeId	189361
chemicalCompound:mwFreebase	710.883
chemicalCompound:alogp	4.234
chemicalCompound:hba	9
chemicalCompound:hbd	5
chemicalCompound:psa	199.45
chemicalCompound:rtb	19
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	1
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	11.122
chemicalCompound:acdLogP	4.117
chemicalCompound:acdLogD	4.116
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	710.883
chemicalCompound:acdMostBpk...	2.447
chemicalCompound:chemblId	CHEMBL326941
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:289361
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:229929, activity:229930, activity:229931, activity:229932, activity:229933