206222

Source:http://linkedlifedata.com/resource/chembl/compound/206222

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/C44H62N8O12/c1-8-10-21-52(44(63)45-27(6)30-19-15-12-16-20-30)50-37(54)32-22-31(64-24-29-17-13-11-14-18-29)23-51(32)41(58)33(25(3)4)47-38(55)34(26(5)9-2)48-40(57)36(43(61)62)49-39(56)35(42(59)60)46-28(7)53/h11-20,25-27,31-36H,8-10,21-24H2,1-7H3,(H,45,63)(H,46,53)(H,47,55)(H,48,57)(H,49,56)(H,50,54)(H,59,60)(H,61,62)/t26-,27-,31+,32-,33-,34-,35+,36-/m0/s1
chemicalCompound:standardIn...	CECDHPOWEXINIF-AFWITRRYSA-N
chemicalCompound:canonicalS...	CCCCN(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)C)C(=O)O)C(=O)O)[C@@H](C)CC)C(C)C)OCc2ccccc2)C(=O)N[C@@H](C)c3ccccc3
chemicalCompound:molecularF...	C44 H62 N8 O12
chemicalCompound:moleculeId	206222
chemicalCompound:mwFreebase	895.009
chemicalCompound:alogp	1.808
chemicalCompound:hba	12
chemicalCompound:hbd	8
chemicalCompound:psa	281.97
chemicalCompound:rtb	23
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	3
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	2.118
chemicalCompound:acdLogP	5.751
chemicalCompound:acdLogD	1
chemicalCompound:molecularS...	molecularSpecies:ACID
chemicalCompound:fullMwt	895.009
chemicalCompound:chemblId	CHEMBL436191
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:306222
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:258067, activity:258068