General Information of the Compound
| Compound ID |
CP0472918
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| Compound Name |
[(Z)-4-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]but-2-enyl]urea
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| Structure |
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| Formula |
C24H31N5O
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| Molecular Weight |
405.546
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| Canonical SMILES |
NC(=O)NC\C=C/CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
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| InChI |
InChI=1S/C24H31N5O/c25-24(30)27-12-3-4-14-29(22-11-5-9-18-10-6-13-26-23(18)22)17-21-15-19-7-1-2-8-20(19)16-28-21/h1-4,6-8,10,13,21-22,28H,5,9,11-12,14-17H2,(H3,25,27,30)/b4-3-/t21-,22+/m1/s1
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| InChIKey |
ZEUBXUYIRFFOOY-QOZQEUDZSA-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