General Information of the Compound
| Compound ID |
CP0421172
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| Compound Name |
1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid [(R)-2-(4-{2-[(2-amino-ethylamino)-methyl]-phenyl}-piperazin-1-yl)-1-(4-chloro-benzyl)-2-oxo-ethyl]-amide
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| Structure |
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| Formula |
C32H39ClN6O2
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| Molecular Weight |
575.157
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| Canonical SMILES |
NCCNCc1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1Cc2ccccc2CN1
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| InChI |
InChI=1S/C32H39ClN6O2/c33-27-11-9-23(10-12-27)19-29(37-31(40)28-20-24-5-1-2-6-25(24)22-36-28)32(41)39-17-15-38(16-18-39)30-8-4-3-7-26(30)21-35-14-13-34/h1-12,28-29,35-36H,13-22,34H2,(H,37,40)/t28-,29-/m1/s1
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| InChIKey |
XIQYNRJWSQZLRE-FQLXRVMXSA-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