General Information of the Compound
| Compound ID |
CP0489051
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| Compound Name |
(E)-N-(pyridin-3-ylmethyl)-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 |
C29H35N5
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| Molecular Weight |
453.634
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| Canonical SMILES |
C(NCc1cccnc1)\C=C\CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
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| InChI |
InChI=1S/C29H35N5/c1-2-10-26-21-33-27(18-25(26)9-1)22-34(28-13-5-11-24-12-7-16-32-29(24)28)17-4-3-14-30-19-23-8-6-15-31-20-23/h1-4,6-10,12,15-16,20,27-28,30,33H,5,11,13-14,17-19,21-22H2/b4-3+/t27-,28+/m1/s1
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| InChIKey |
SKGLJORAKHJXMQ-FENCIZKFSA-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