436263

Source:http://linkedlifedata.com/resource/chembl/compound/436263

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/C28H20Cl2F3N3O4/c1-36-26(38)23(19(14-34-36)17-4-2-5-18(13-17)28(31,32)33)16-10-8-15(9-11-16)12-22(27(39)40)35-25(37)24-20(29)6-3-7-21(24)30/h2-11,13-14,22H,12H2,1H3,(H,35,37)(H,39,40)/t22-/m0/s1
chemicalCompound:standardIn...	PGTKOGYRSWAQGX-QFIPXVFZSA-N
chemicalCompound:canonicalS...	CN1N=CC(=C(C1=O)c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c4cccc(c4)C(F)(F)F
chemicalCompound:molecularF...	C28 H20 Cl2 F3 N3 O4
chemicalCompound:moleculeId	436263
chemicalCompound:mwFreebase	590.377
chemicalCompound:alogp	5.859
chemicalCompound:hba	5
chemicalCompound:hbd	2
chemicalCompound:psa	99.07
chemicalCompound:rtb	8
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	2
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	3.539
chemicalCompound:acdLogP	2.342
chemicalCompound:acdLogD	-1.182
chemicalCompound:molecularS...	molecularSpecies:ACID
chemicalCompound:fullMwt	590.377
chemicalCompound:chemblId	CHEMBL404318
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:536263
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:2101836, activity:2101871