General Information of the Compound
| Compound ID |
CP0869979
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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-methoxyphenyl)propanamido)-1-methylpyrrolidinium
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| Structure |
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| Formula |
C33H39IN4O7
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| Molecular Weight |
730.6
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| Canonical SMILES |
CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
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| InChI |
InChI=1S/C33H38N4O7.HI/c1-4-42-32(39)24-8-10-25(11-9-24)35-33(40)36-28(17-22-5-12-27(41-3)13-6-22)31(38)34-26-15-16-37(2,20-26)19-23-7-14-29-30(18-23)44-21-43-29;/h5-14,18,26,28H,4,15-17,19-21H2,1-3H3,(H2-,34,35,36,38,39,40);1H/t26-,28-,37?;/m0./s1
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| InChIKey |
YJOAFZBDECYIKB-UYNZSIRJSA-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