General Information of the Compound
| Compound ID |
CP0894397
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| Compound Name |
(3S)-1-(benzo[d][1,3]dioxol-5-ylmethyl)-3-((S)-3-(3,4-dimethoxyphenyl)-2-(3-(4-(ethoxycarbonyl)phenyl)ureido)propanamido)-1-methylpyrrolidinium
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| Structure |
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| Formula |
C34H41IN4O8
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| Molecular Weight |
760.626
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| Canonical SMILES |
CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(OC)c(OC)c2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
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| InChI |
InChI=1S/C34H40N4O8.HI/c1-5-44-33(40)24-8-10-25(11-9-24)36-34(41)37-27(16-22-6-12-28(42-3)30(17-22)43-4)32(39)35-26-14-15-38(2,20-26)19-23-7-13-29-31(18-23)46-21-45-29;/h6-13,17-18,26-27H,5,14-16,19-21H2,1-4H3,(H2-,35,36,37,39,40,41);1H/t26-,27-,38?;/m0./s1
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| InChIKey |
JHAHGWMPINVXDP-OGEVYIQJSA-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