General Information of the Compound
| Compound ID |
CP0914882
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| Compound Name |
(3S)-1-(benzo[d][1,3]dioxol-5-ylmethyl)-3-((S)-3-(4-benzoylphenyl)-2-(3-(4-(ethoxycarbonyl)phenyl)ureido)propanamido)-1-methylpyrrolidinium
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| Structure |
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| Formula |
C39H41IN4O7
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| Molecular Weight |
804.682
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| Canonical SMILES |
CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
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| InChI |
InChI=1S/C39H40N4O7.HI/c1-3-48-38(46)30-14-16-31(17-15-30)41-39(47)42-33(21-26-9-12-29(13-10-26)36(44)28-7-5-4-6-8-28)37(45)40-32-19-20-43(2,24-32)23-27-11-18-34-35(22-27)50-25-49-34;/h4-18,22,32-33H,3,19-21,23-25H2,1-2H3,(H2-,40,41,42,45,46,47);1H/t32-,33-,43?;/m0./s1
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| InChIKey |
LVEKZLJAWFLJNQ-BRNFCIBVSA-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