General Information of the Compound
| Compound ID |
CP0391914
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| Compound Name |
propan-2-yl 4-[[(2S)-1-[4-[(4-chlorophenyl)methyl]-4-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)piperazin-4-ium-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
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| Structure |
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| Formula |
C42H48ClN4O5+
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| Molecular Weight |
724.322
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| Canonical SMILES |
CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N+](CC3CCc4ccccc4C3)(Cc3ccc(Cl)cc3)CC2)cc1
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| InChI |
InChI=1S/C42H47ClN4O5/c1-29(2)52-41(50)34-13-17-37(18-14-34)44-42(51)45-39(26-30-10-19-38(48)20-11-30)40(49)46-21-23-47(24-22-46,27-31-8-15-36(43)16-9-31)28-32-7-12-33-5-3-4-6-35(33)25-32/h3-6,8-11,13-20,29,32,39H,7,12,21-28H2,1-2H3,(H2-,44,45,48,50,51)/p+1/t32?,39-/m0/s1
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| InChIKey |
QAZOBYCWYDQBSG-REEGWEMXSA-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