General Information of the Compound
| Compound ID |
CP0414826
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| Compound Name |
propan-2-yl 4-[[(2S)-1-[4-[(4-chlorophenyl)methyl]-4-(cyclohexylmethyl)piperazin-4-ium-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
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| Structure |
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| Formula |
C38H48ClN4O5+
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| Molecular Weight |
676.278
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| Canonical SMILES |
CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N+](CC3CCCCC3)(Cc3ccc(Cl)cc3)CC2)cc1
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| InChI |
InChI=1S/C38H47ClN4O5/c1-27(2)48-37(46)31-12-16-33(17-13-31)40-38(47)41-35(24-28-10-18-34(44)19-11-28)36(45)42-20-22-43(23-21-42,25-29-6-4-3-5-7-29)26-30-8-14-32(39)15-9-30/h8-19,27,29,35H,3-7,20-26H2,1-2H3,(H2-,40,41,44,46,47)/p+1/t35-/m0/s1
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| InChIKey |
WSIWFXPEBHBVCW-DHUJRADRSA-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