|
rdf:type |
|
|
chemicalCompound:synonym |
synonym:65415_Alanine Nitrogen Mustard_OTHER,
synonym:65415_Alkeran_TRADE_NAME,
synonym:65415_CB-3025_RESEARCH_CODE,
synonym:65415_L-Sarcolysin_OTHER,
synonym:65415_Melfalan_OTHER,
synonym:65415_Melphalan_BAN,
synonym:65415_Melphalan_FDA_ALTERNATIVE_NAME,
synonym:65415_Melphalan_INN,
synonym:65415_Melphalan_JAN,
synonym:65415_Melphalan_USAN,
synonym:65415_Melphalan_USP,
synonym:65415_Phenylalanine Mustard_OTHER
|
|
chemicalCompound:standardIn... |
InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1
|
|
chemicalCompound:standardIn... |
SGDBTWWWUNNDEQ-LBPRGKRZSA-N
|
|
chemicalCompound:canonicalS... |
N[C@@H](Cc1ccc(cc1)N(CCCl)CCCl)C(=O)O
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|
chemicalCompound:molecularF... |
C13H18Cl2N2O2
|
|
chemicalCompound:moleculeId |
65415
|
|
chemicalCompound:mwFreebase |
305.2
|
|
chemicalCompound:alogp |
-0.113
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
2
|
|
chemicalCompound:psa |
66.56
|
|
chemicalCompound:rtb |
8
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
2.116
|
|
chemicalCompound:acdLogP |
0.536
|
|
chemicalCompound:acdLogD |
-1.967
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
305.2
|
|
chemicalCompound:acdMostBpk... |
9.538
|
|
chemicalCompound:chemblId |
CHEMBL852
|
|
chemicalCompound:maxPhase |
4
|
|
chemicalCompound:therapeuti... |
1
|
|
chemicalCompound:dosedIngre... |
Yes
|
|
chemicalCompound:structureT... |
|
|
chemicalCompound:chebi |
|
|
chemicalCompound:moleculeTy... |
|
|
chemicalCompound:oral |
Yes
|
|
chemicalCompound:parenteral |
Yes
|
|
chemicalCompound:topical |
No
|
|
chemicalCompound:blackBoxWa... |
Yes
|
|
chemicalCompound:naturalPro... |
No
|
|
chemicalCompound:proDrug |
No
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|
chemicalCompound:prefName |
MELPHALAN
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|
chemicalCompound:chebiParen... |
|
|
chemicalCompound:firstAppro... |
1992
|
|
chemicalCompound:activity |
activity:72875,
activity:72876,
activity:72877,
activity:72878,
activity:72879,
activity:72880,
activity:72881,
activity:72882,
activity:72883,
activity:72884,
activity:72885,
activity:89430,
activity:328388,
activity:328389,
activity:328390,
activity:328391,
activity:328392,
activity:328393,
activity:328394,
activity:328395,
activity:328396,
activity:328397,
activity:328398,
activity:397981,
activity:397982,
activity:427085,
activity:427086,
activity:427087,
activity:427088,
activity:427089,
activity:427090,
activity:427091,
activity:427092,
activity:427093,
activity:427094,
activity:427095,
activity:427096,
activity:427097,
activity:451966,
activity:451967,
activity:451968,
activity:451969,
activity:451970,
activity:451971,
activity:451972,
activity:451973,
activity:612695,
activity:683327,
activity:683328,
activity:683329,
activity:687550
|
