General Information of the Compound
| Compound ID |
CP0440318
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| Compound Name |
1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid [(R)-2-(4-{2-[1-(4-amino-cyclohexylamino)-ethyl]-phenyl}-piperazin-1-yl)-1-(4-chloro-benzyl)-2-oxo-ethyl]-amide
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| Structure |
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| Formula |
C37H47ClN6O2
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| Molecular Weight |
643.276
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| Canonical SMILES |
CC(NC1CCC(N)CC1)c1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1Cc2ccccc2CN1
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| InChI |
InChI=1S/C37H47ClN6O2/c1-25(41-31-16-14-30(39)15-17-31)32-8-4-5-9-35(32)43-18-20-44(21-19-43)37(46)34(22-26-10-12-29(38)13-11-26)42-36(45)33-23-27-6-2-3-7-28(27)24-40-33/h2-13,25,30-31,33-34,40-41H,14-24,39H2,1H3,(H,42,45)/t25?,30?,31?,33-,34-/m1/s1
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| InChIKey |
RRSAQPDQQFYIRY-YXKAALAFSA-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