General Information of the Compound
| Compound ID |
CP0423461
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| Compound Name |
propan-2-yl 4-[[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperazin-4-ium-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
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| Structure |
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| Formula |
C33H39N4O7+
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| Molecular Weight |
603.696
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| Canonical SMILES |
CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N+](C)(Cc3ccc4OCOc4c3)CC2)cc1
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| InChI |
InChI=1S/C33H38N4O7/c1-22(2)44-32(40)25-7-9-26(10-8-25)34-33(41)35-28(18-23-4-11-27(38)12-5-23)31(39)36-14-16-37(3,17-15-36)20-24-6-13-29-30(19-24)43-21-42-29/h4-13,19,22,28H,14-18,20-21H2,1-3H3,(H2-,34,35,38,40,41)/p+1/t28-/m0/s1
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| InChIKey |
ZQHBXNYECHRJKJ-NDEPHWFRSA-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