General Information of the Compound
| Compound ID |
CP0480882
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| Compound Name |
propan-2-yl 4-[[(2S)-1-[[1,3-bis[(4-chlorophenyl)methyl]imidazol-1-ium-2-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
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| Structure |
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| Formula |
C38H38Cl2N5O5+
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| Molecular Weight |
715.658
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| Canonical SMILES |
CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCc2n(Cc3ccc(Cl)cc3)cc[n+]2Cc2ccc(Cl)cc2)cc1
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| InChI |
InChI=1S/C38H37Cl2N5O5/c1-25(2)50-37(48)29-9-15-32(16-10-29)42-38(49)43-34(21-26-7-17-33(46)18-8-26)36(47)41-22-35-44(23-27-3-11-30(39)12-4-27)19-20-45(35)24-28-5-13-31(40)14-6-28/h3-20,25,34H,21-24H2,1-2H3,(H3-,41,42,43,46,47,48,49)/p+1/t34-/m0/s1
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| InChIKey |
IDQDYULTECQGBI-UMSFTDKQSA-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