General Information of the Compound
| Compound ID |
CP0062278
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| Compound Name |
N-cyclohexyl-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
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| Structure |
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| Formula |
C29H42N4
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| Molecular Weight |
446.683
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| Canonical SMILES |
C(CCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12)CNC1CCCCC1
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| InChI |
InChI=1S/C29H42N4/c1-2-14-26(15-3-1)30-17-6-7-19-33(28-16-8-12-23-13-9-18-31-29(23)28)22-27-20-24-10-4-5-11-25(24)21-32-27/h4-5,9-11,13,18,26-28,30,32H,1-3,6-8,12,14-17,19-22H2/t27-,28+/m1/s1
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| InChIKey |
AEOPBRLVLXDVLL-IZLXSDGUSA-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