42

Source:http://linkedlifedata.com/resource/chembl/compound/42

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/C41H52N8O7S/c1-24(2)20-34-39(54)45-30(17-19-57-4)37(52)44-29(14-15-35(42)50)36(51)47-32(22-26-23-43-28-13-9-8-12-27(26)28)40(55)48(3)33(21-25-10-6-5-7-11-25)38(53)46-31-16-18-49(34)41(31)56/h5-13,16,18,23-24,29-34,43H,14-15,17,19-22H2,1-4H3,(H2,42,50)(H,44,52)(H,45,54)(H,46,53)(H,47,51)/t29?,30-,31?,32?,33+,34+/m1/s1
chemicalCompound:standardIn...	BSLJSMNNFQAERZ-UUQHSHPSSA-N
chemicalCompound:canonicalS...	CSCC[C@H]1NC(=O)[C@H](CC(C)C)N2C=CC(NC(=O)[C@H](Cc3ccccc3)N(C)C(=O)C(Cc4c[nH]c5ccccc45)NC(=O)C(CCC(=O)N)NC1=O)C2=O
chemicalCompound:molecularF...	C41 H52 N8 O7 S
chemicalCompound:moleculeId	42
chemicalCompound:mwFreebase	800.966
chemicalCompound:alogp	1.119
chemicalCompound:hba	8
chemicalCompound:hbd	6
chemicalCompound:psa	241.2
chemicalCompound:rtb	12
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	2
chemicalCompound:medChemFri...	N
chemicalCompound:acdMostApk...	12.439
chemicalCompound:acdLogP	-0.093
chemicalCompound:acdLogD	-0.092
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	800.966
chemicalCompound:chemblId	CHEMBL266884
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:100042
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:40757, activity:40758, activity:40759