General Information of the Compound
Compound ID |
CP0904302
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Compound Name |
(3S)-1-(4-hydroxybenzyl)-3-((S)-3-(4-hydroxyphenyl)-2-(3-(5-(isopropoxycarbonyl)thiophen-2-yl)ureido)propanamido)-1-methylpiperidinium
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Structure |
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Formula |
C31H39IN4O6S
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Molecular Weight |
722.646
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Canonical SMILES |
CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3ccc(O)cc3)C2)s1.[I-]
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InChI |
InChI=1S/C31H38N4O6S.HI/c1-20(2)41-30(39)27-14-15-28(42-27)34-31(40)33-26(17-21-6-10-24(36)11-7-21)29(38)32-23-5-4-16-35(3,19-23)18-22-8-12-25(37)13-9-22;/h6-15,20,23,26H,4-5,16-19H2,1-3H3,(H4-,32,33,34,36,37,38,39,40);1H/t23-,26-,35?;/m0./s1
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InChIKey |
ASIDMQKXUIKLCY-ZIIGJBQBSA-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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ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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