General Information of the Compound
| Compound ID |
CP0423465
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| Compound Name |
propan-2-yl 4-[[(2S)-1-[4-[(4-chlorophenyl)methyl]-4-propan-2-ylpiperazin-4-ium-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
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| Structure |
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| Formula |
C34H42ClN4O5+
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| Molecular Weight |
622.186
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| Canonical SMILES |
CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N+](Cc3ccc(Cl)cc3)(CC2)C(C)C)cc1
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| InChI |
InChI=1S/C34H41ClN4O5/c1-23(2)39(22-26-5-11-28(35)12-6-26)19-17-38(18-20-39)32(41)31(21-25-7-15-30(40)16-8-25)37-34(43)36-29-13-9-27(10-14-29)33(42)44-24(3)4/h5-16,23-24,31H,17-22H2,1-4H3,(H2-,36,37,40,42,43)/p+1/t31-/m0/s1
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| InChIKey |
HDUFNCWFVWHJPJ-HKBQPEDESA-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