72035

Source:http://linkedlifedata.com/resource/chembl/compound/72035

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Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:synonym	synonym:72035_Mibefradil dihydrochloride_OTHER, synonym:72035_Mibefradil_INN, synonym:72035_Posicor_OTHER
chemicalCompound:standardIn...	InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1
chemicalCompound:standardIn...	HBNPJJILLOYFJU-VMPREFPWSA-N
chemicalCompound:canonicalS...	COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc4cc(F)ccc4[C@@H]1C(C)C
chemicalCompound:molecularF...	C29H38FN3O3
chemicalCompound:moleculeId	72035
chemicalCompound:mwFreebase	495.629
chemicalCompound:alogp	5.373
chemicalCompound:hba	5
chemicalCompound:hbd	1
chemicalCompound:psa	67.45
chemicalCompound:rtb	12
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	1
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	11.934
chemicalCompound:acdLogP	6.213
chemicalCompound:acdLogD	4.277
chemicalCompound:molecularS...	molecularSpecies:BASE
chemicalCompound:fullMwt	495.629
chemicalCompound:acdMostBpk...	9.258
chemicalCompound:chemblId	CHEMBL45816
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:172035
chemicalCompound:moleculeTy...	moleculeType:Small molecule
chemicalCompound:oral	No
chemicalCompound:parenteral	No
chemicalCompound:topical	No
chemicalCompound:blackBoxWa...	No
chemicalCompound:naturalPro...	No
chemicalCompound:proDrug	No
chemicalCompound:prefName	MIBEFRADIL
chemicalCompound:activity	activity:137567, activity:137568, activity:137569, activity:314576, activity:872382, activity:872383, activity:872384, activity:872385, activity:905123, activity:905124, activity:905125, activity:905126, activity:905127, activity:905128, activity:1037290, activity:1159439, activity:1159440, activity:1159441, activity:1159442, activity:1159443, activity:1159444, activity:1159445, activity:1159446, activity:1159447, activity:1159448, activity:1159449, activity:1427124, activity:1435463, activity:1435464, activity:1435465, activity:1435466, activity:1435467, activity:1449635, activity:1523686, activity:1771439, activity:1771442, activity:1771443, activity:1771444, activity:1771445, activity:1854723, activity:1857311, activity:1871952, activity:1871959, activity:1872061, activity:1872089, activity:1901320, activity:1901340, activity:1901346, activity:1988387, activity:1988392, activity:1988394, activity:1988400, activity:1988404, activity:2012992, activity:2012998, activity:2013004, activity:2013010, activity:2013016, activity:2014067, activity:2062692, activity:2062709, activity:2097755