1413

Source:http://linkedlifedata.com/resource/chembl/compound/1413

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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:1413_Methotrexate_OTHER
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)
chemicalCompound:standardIn...	FBOZXECLQNJBKD-UHFFFAOYSA-N
chemicalCompound:canonicalS...	CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
chemicalCompound:molecularF...	C20H22N8O5
chemicalCompound:moleculeId	1413
chemicalCompound:mwFreebase	454.439
chemicalCompound:alogp	0.114
chemicalCompound:hba	12
chemicalCompound:hbd	5
chemicalCompound:psa	210.54
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	CHEMBL426
chemicalCompound:maxPhase	4
chemicalCompound:therapeuti...	1
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:101413
chemicalCompound:moleculeTy...	moleculeType:Small molecule
chemicalCompound:oral	Yes
chemicalCompound:parenteral	Yes
chemicalCompound:topical	No
chemicalCompound:blackBoxWa...	Yes
chemicalCompound:naturalPro...	Yes
chemicalCompound:proDrug	No
chemicalCompound:prefName	METHOTREXATE
chemicalCompound:activity	activity:32530, activity:35642, activity:35643, activity:35644, activity:66983, activity:66984, activity:66985, activity:66986, activity:73582, activity:73583, activity:73584, activity:80716, activity:80717, activity:80718, activity:80719, activity:80720, activity:80721, activity:80722, activity:80723, activity:80724, activity:80725, activity:80726, activity:80727, activity:80728, activity:80729, activity:80730, activity:80731, activity:80732, activity:80733, activity:80734, activity:80735, activity:80736, activity:80737, activity:80738, activity:80739, activity:80740, activity:80741, activity:80742, activity:80743, activity:80744, activity:80745, activity:80746, activity:80747, activity:81456, activity:81457, activity:94086, activity:94087, activity:94088, activity:94089, activity:94090, activity:94091, activity:94092, activity:94093, activity:94094, activity:94095, activity:94096, activity:101648, activity:101649, activity:101650, activity:101651, activity:101652, activity:101653, activity:101654, activity:101655