General Information of the Compound
| Compound ID |
CP0858370
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| Compound Name |
(3S)-1-(benzo[d][1,3]dioxol-5-ylmethyl)-3-((S)-3-(4-cyanophenyl)-2-(3-(4-(ethoxycarbonyl)phenyl)ureido)propanamido)-1-methylpyrrolidinium
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| Structure |
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| Formula |
C33H36IN5O6
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| Molecular Weight |
725.584
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| Canonical SMILES |
CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(C#N)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
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| InChI |
InChI=1S/C33H35N5O6.HI/c1-3-42-32(40)25-9-11-26(12-10-25)36-33(41)37-28(16-22-4-6-23(18-34)7-5-22)31(39)35-27-14-15-38(2,20-27)19-24-8-13-29-30(17-24)44-21-43-29;/h4-13,17,27-28H,3,14-16,19-21H2,1-2H3,(H2-,35,36,37,39,40,41);1H/t27-,28-,38?;/m0./s1
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| InChIKey |
DSNRGNKZNJTMAH-JXPUCNARSA-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