General Information of the Compound
| Compound ID |
CP0499982
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| Compound Name |
propan-2-yl 4-[[(2S)-1-[[1-[(4-chlorophenyl)methyl]-3-methylimidazol-3-ium-2-yl]methyl-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
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| Structure |
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| Formula |
C33H37ClN5O5+
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| Molecular Weight |
619.142
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| Canonical SMILES |
CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)Cc2n(C)cc[n+]2Cc2ccc(Cl)cc2)cc1
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| InChI |
InChI=1S/C33H36ClN5O5/c1-22(2)44-32(42)25-9-13-27(14-10-25)35-33(43)36-29(19-23-7-15-28(40)16-8-23)31(41)38(4)21-30-37(3)17-18-39(30)20-24-5-11-26(34)12-6-24/h5-18,22,29H,19-21H2,1-4H3,(H2-,35,36,40,42,43)/p+1/t29-/m0/s1
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| InChIKey |
RYMFOAUAWBJIBB-LJAQVGFWSA-O
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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