General Information of the Compound
| Compound ID |
CP0439009
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| Compound Name |
1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid [(R)-1-(4-chloro-benzyl)-2-(4-{2-[(methyl-pyridin-3-ylmethyl-amino)-methyl]-phenyl}-piperazin-1-yl)-2-oxo-ethyl]-amide
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| Structure |
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| Formula |
C37H41ClN6O2
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| Molecular Weight |
637.228
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| Canonical SMILES |
CN(Cc1cccnc1)Cc1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1Cc2ccccc2CN1
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| InChI |
InChI=1S/C37H41ClN6O2/c1-42(25-28-7-6-16-39-23-28)26-31-10-4-5-11-35(31)43-17-19-44(20-18-43)37(46)34(21-27-12-14-32(38)15-13-27)41-36(45)33-22-29-8-2-3-9-30(29)24-40-33/h2-16,23,33-34,40H,17-22,24-26H2,1H3,(H,41,45)/t33-,34-/m1/s1
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| InChIKey |
GJMUDCRPJZKNLL-KKLWWLSJSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound