49931

Source:http://linkedlifedata.com/resource/chembl/compound/49931

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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:49931_Abitrexate_OTHER, synonym:49931_Amethopterin_TRADE_NAME, synonym:49931_Folex_OTHER, synonym:49931_Folex_TRADE_NAME, synonym:49931_Methotrexate_FDA_ALTERNATIVE_NAME, synonym:49931_Methotrexate_INN, synonym:49931_Mexate-AQ_OTHER, synonym:49931_Mexate_OTHER, synonym:49931_Rheumatrex_TRADE_NAME, synonym:49931_Trexall_OTHER, synonym:49931_Trexall_TRADE_NAME, synonym:49931_methotrexate_TRADE_NAME
chemicalCompound:standardIn...	InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
chemicalCompound:standardIn...	FBOZXECLQNJBKD-ZDUSSCGKSA-N
chemicalCompound:canonicalS...	CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
chemicalCompound:molecularF...	C20H22N8O5
chemicalCompound:moleculeId	49931
chemicalCompound:mwFreebase	454.439
chemicalCompound:alogp	0.114
chemicalCompound:hba	12
chemicalCompound:hbd	5
chemicalCompound:psa	210.53
chemicalCompound:rtb	9
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	1
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	3.474
chemicalCompound:acdLogP	-0.446
chemicalCompound:acdLogD	-5.101
chemicalCompound:molecularS...	molecularSpecies:ACID
chemicalCompound:fullMwt	454.439
chemicalCompound:acdMostBpk...	5.55
chemicalCompound:chemblId	CHEMBL34259
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:149931
chemicalCompound:moleculeTy...	moleculeType:Small molecule
chemicalCompound:oral	No
chemicalCompound:parenteral	No
chemicalCompound:topical	No
chemicalCompound:blackBoxWa...	No
chemicalCompound:naturalPro...	Yes
chemicalCompound:proDrug	No
chemicalCompound:prefName	METHOTREXATE
chemicalCompound:chebiParen...	https://linkedlifedata.com/resource/chebi/id/CHEBI:44185
chemicalCompound:activity	activity:69319, activity:69320, activity:69321, activity:69322, activity:69323, activity:69324, activity:69325, activity:69326, activity:69327, activity:69328, activity:69329, activity:69330, activity:507771, activity:507772, activity:939068, activity:939069, activity:939070, activity:939071, activity:1406254, activity:1406255, activity:1406256, activity:1406257, activity:1406258, activity:1427992, activity:1495397, activity:1495398, activity:1495399, activity:1495400, activity:1495401, activity:1495402, activity:1495403, activity:1495404, activity:1495405, activity:1495406, activity:1495407, activity:1495408, activity:1495409, activity:1495410, activity:1495411, activity:1495412, activity:1495413, activity:1883218, activity:1904652, activity:1904670, activity:1904685, activity:1904877, activity:1904878, activity:1904879, activity:1904880, activity:1904881, activity:1904882, activity:1904883