General Information of the Compound
| Compound ID |
CP0914881
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| Compound Name |
(3S)-1-(benzo[d][1,3]dioxol-5-ylmethyl)-3-((S)-2-(3-(4-(ethoxycarbonyl)phenyl)ureido)-3-(4-(trifluoromethyl)phenyl)propanamido)-1-methylpyrrolidinium
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| Structure |
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| Formula |
C33H36F3IN4O6
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| Molecular Weight |
768.571
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| Canonical SMILES |
CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
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| InChI |
InChI=1S/C33H35F3N4O6.HI/c1-3-44-31(42)23-7-11-25(12-8-23)38-32(43)39-27(16-21-4-9-24(10-5-21)33(34,35)36)30(41)37-26-14-15-40(2,19-26)18-22-6-13-28-29(17-22)46-20-45-28;/h4-13,17,26-27H,3,14-16,18-20H2,1-2H3,(H2-,37,38,39,41,42,43);1H/t26-,27-,40?;/m0./s1
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| InChIKey |
YEVPWEXYCSXNFL-VNOCRLHUSA-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