General Information of the Compound
| Compound ID |
CP0273274
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| Compound Name |
(E)-N-(4,4-dimethylcyclohexyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine
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| Structure |
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| Formula |
C31H44N4
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| Molecular Weight |
472.721
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| Canonical SMILES |
CC1(C)CCC(CC1)NC\C=C\CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
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| InChI |
InChI=1S/C31H44N4/c1-31(2)16-14-27(15-17-31)32-18-5-6-20-35(29-13-7-11-24-12-8-19-33-30(24)29)23-28-21-25-9-3-4-10-26(25)22-34-28/h3-6,8-10,12,19,27-29,32,34H,7,11,13-18,20-23H2,1-2H3/b6-5+/t28-,29+/m1/s1
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| InChIKey |
DZNHRLXBJDORJM-HWPOCXGGSA-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