General Information of the Compound
| Compound ID |
CP0490073
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| Compound Name |
11-[2-[4-[4-[4-[2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]ethyl]piperazin-1-yl]butyl]piperidin-1-yl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C57H65F12N7O10
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| Molecular Weight |
1236.162
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.CN(C)c1ccc(\C=C\C=C\c2cc(C)[n+](CCN3CCN(CCCCC4CCN(CC(=O)N5c6ccccc6NC(=O)c6ccccc56)CC4)CC3)c(C)c2)cc1
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| InChI |
InChI=1S/C49H61N7O2.4C2HF3O2/c1-38-35-42(15-6-5-13-40-20-22-43(23-21-40)51(3)4)36-39(2)55(38)34-33-53-31-29-52(30-32-53)26-12-11-14-41-24-27-54(28-25-41)37-48(57)56-46-18-9-7-16-44(46)49(58)50-45-17-8-10-19-47(45)56;4*3-2(4,5)1(6)7/h5-10,13,15-23,35-36,41H,11-12,14,24-34,37H2,1-4H3;4*(H,6,7)
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| InChIKey |
FADNWJRFLMADLD-UHFFFAOYSA-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: PT01310, Muscarinic acetylcholine receptor M1
Protein ID: PT01198, Muscarinic acetylcholine receptor M2
Protein ID: PT01266, Muscarinic acetylcholine receptor M3
Protein ID: PT01156, Muscarinic acetylcholine receptor M4
Protein ID: PT01516, Muscarinic acetylcholine receptor M5