General Information of the Compound
| Compound ID |
CP0499983
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| Compound Name |
propan-2-yl 4-[[(2S)-1-[(1,3-dimethylimidazol-1-ium-2-yl)methyl-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
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| Structure |
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| Formula |
C27H34N5O5+
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| Molecular Weight |
508.599
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| Canonical SMILES |
CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)Cc2n(C)cc[n+]2C)cc1
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| InChI |
InChI=1S/C27H33N5O5/c1-18(2)37-26(35)20-8-10-21(11-9-20)28-27(36)29-23(16-19-6-12-22(33)13-7-19)25(34)32(5)17-24-30(3)14-15-31(24)4/h6-15,18,23H,16-17H2,1-5H3,(H2-,28,29,33,35,36)/p+1/t23-/m0/s1
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| InChIKey |
XSRZYTWQASJNFR-QHCPKHFHSA-O
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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