General Information of the Compound
| Compound ID |
CP0232296
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| Compound Name |
(Z)-3-fluoro-2-methyl-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 |
C24H31FN4
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| Molecular Weight |
394.538
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| Canonical SMILES |
C\C(CN)=C(\F)CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
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| InChI |
InChI=1S/C24H31FN4/c1-17(13-26)22(25)16-29(23-10-4-8-18-9-5-11-27-24(18)23)15-21-12-19-6-2-3-7-20(19)14-28-21/h2-3,5-7,9,11,21,23,28H,4,8,10,12-16,26H2,1H3/b22-17-/t21-,23+/m1/s1
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| InChIKey |
VUKMAAVKUIIBCS-XXGJDRSASA-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
Protein ID: PT02059, C-X-C chemokine receptor type 4
Protein ID: PT01266, Muscarinic acetylcholine receptor M3