1049807

Source:http://linkedlifedata.com/resource/chembl/compound/1049807

Download in:

Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:parent	chemicalCompound:1049466
chemicalCompound:standardIn...	InChI=1S/C30H35N5O7S.2ClH/c1-17-21(27(30(39)40)33-26(17)24(18(2)36)29(33)38)14-32-22-5-3-4-19-6-7-20(28(25(19)22)43(32,41)42)15-34-8-11-35(12-9-34,13-10-34)16-23(31)37;;/h3-7,17-18,24,26,36H,8-16H2,1-2H3,(H-2,31,37,39,40);2*1H/t17-,18+,24+,26+,34?,35?;;/m0../s1
chemicalCompound:standardIn...	MBTXUCHSHAOAGL-RXFITISOSA-N
chemicalCompound:canonicalS...	[Cl-].[Cl-].C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)CN3c4cccc5ccc(C[N+]67CC[N+](CC(=O)N)(CC6)CC7)c(c45)S3(=O)=O
chemicalCompound:molecularF...	C30H37Cl2N5O7S
chemicalCompound:moleculeId	1049807
chemicalCompound:mwFreebase	611.709
chemicalCompound:alogp	-3.145
chemicalCompound:hba	7
chemicalCompound:hbd	3
chemicalCompound:psa	166.69
chemicalCompound:rtb	8
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	1
chemicalCompound:medChemFri...	N
chemicalCompound:acdMostApk...	4.292
chemicalCompound:acdLogP	-1.241
chemicalCompound:molecularS...	molecularSpecies:ACID
chemicalCompound:fullMwt	682.615
chemicalCompound:chemblId	CHEMBL1626916
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:1149807
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:642668, activity:642669, activity:642670, activity:642671, activity:642672, activity:642673, activity:642674, activity:642675