General Information of the Compound
| Compound ID |
CP0487168
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| Compound Name |
1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid {(R)-1-(4-chloro-benzyl)-2-[4-(2-cyclopentylaminomethyl-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-amide
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| Structure |
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| Formula |
C35H42ClN5O2
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| Molecular Weight |
600.207
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| Canonical SMILES |
Clc1ccc(C[C@@H](NC(=O)[C@H]2Cc3ccccc3CN2)C(=O)N2CCN(CC2)c2ccccc2CNC2CCCC2)cc1
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| InChI |
InChI=1S/C35H42ClN5O2/c36-29-15-13-25(14-16-29)21-32(39-34(42)31-22-26-7-1-2-8-27(26)23-38-31)35(43)41-19-17-40(18-20-41)33-12-6-3-9-28(33)24-37-30-10-4-5-11-30/h1-3,6-9,12-16,30-32,37-38H,4-5,10-11,17-24H2,(H,39,42)/t31-,32-/m1/s1
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| InChIKey |
NAWJMOMXCKISGL-ROJLCIKYSA-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