General Information of the Compound
| Compound ID |
CP0393473
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| Compound Name |
1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ((R)-1-(4-chloro-benzyl)-2-{4-[2-((S)-2-methyl-5-(S)-methyl-piperazin-1-ylmethyl)-phenyl]-piperazin-1-yl}-2-oxo-ethyl)-amide
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| Structure |
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| Formula |
C36H45ClN6O2
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| Molecular Weight |
629.249
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| Canonical SMILES |
C[C@H]1CN(Cc2ccccc2N2CCN(CC2)C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)[C@@H](C)CN1
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| InChI |
InChI=1S/C36H45ClN6O2/c1-25-23-43(26(2)21-38-25)24-30-9-5-6-10-34(30)41-15-17-42(18-16-41)36(45)33(19-27-11-13-31(37)14-12-27)40-35(44)32-20-28-7-3-4-8-29(28)22-39-32/h3-14,25-26,32-33,38-39H,15-24H2,1-2H3,(H,40,44)/t25-,26-,32+,33+/m0/s1
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| InChIKey |
HXNYGNARSWEPBQ-PKEWHSBVSA-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