General Information of the Compound
| Compound ID |
CP0891439
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| Compound Name |
(3S)-1-allyl-1-(3-hydroxybenzyl)-3-((S)-3-(4-hydroxyphenyl)-2-(3-(4-(isopropoxycarbonyl)phenyl)ureido)propanamido)piperidinium
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| Structure |
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| Formula |
C35H43IN4O6
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| Molecular Weight |
742.655
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| Canonical SMILES |
C=CC[N+]1(Cc2cccc(O)c2)CCC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)Nc2ccc(C(=O)OC(C)C)cc2)C1.[I-]
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| InChI |
InChI=1S/C35H42N4O6.HI/c1-4-18-39(22-26-7-5-9-31(41)20-26)19-6-8-29(23-39)36-33(42)32(21-25-10-16-30(40)17-11-25)38-35(44)37-28-14-12-27(13-15-28)34(43)45-24(2)3;/h4-5,7,9-17,20,24,29,32H,1,6,8,18-19,21-23H2,2-3H3,(H4-,36,37,38,40,41,42,43,44);1H/t29-,32-,39?;/m0./s1
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| InChIKey |
VCQOIIBIEPQYAA-NSZULBDUSA-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