General Information of the Compound
| Compound ID |
CP0858375
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| Compound Name |
(3S)-1-(benzo[d][1,3]dioxol-5-ylmethyl)-3-((S)-3-(3,4-dichlorophenyl)-2-(3-(4-(ethoxycarbonyl)phenyl)ureido)propanamido)-1-methylpyrrolidinium
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| Structure |
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| Formula |
C32H35Cl2IN4O6
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| Molecular Weight |
769.464
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| Canonical SMILES |
CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
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| InChI |
InChI=1S/C32H34Cl2N4O6.HI/c1-3-42-31(40)22-6-8-23(9-7-22)36-32(41)37-27(15-20-4-10-25(33)26(34)14-20)30(39)35-24-12-13-38(2,18-24)17-21-5-11-28-29(16-21)44-19-43-28;/h4-11,14,16,24,27H,3,12-13,15,17-19H2,1-2H3,(H2-,35,36,37,39,40,41);1H/t24-,27-,38?;/m0./s1
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| InChIKey |
NCWPXSLFBGDOQT-NADAZAGSSA-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