General Information of the Compound
| Compound ID |
CP0417390
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| Compound Name |
N-benzyl-4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzamide
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| Structure |
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| Formula |
C36H36N6O4
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| Molecular Weight |
616.722
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| Canonical SMILES |
Oc1ccc(C[C@H](NC(=O)Nc2ccc(cc2)C(=O)NCc2ccccc2)C(=O)NC2CCN(Cc3ccc(cc3)C#N)C2)cc1
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| InChI |
InChI=1S/C36H36N6O4/c37-21-26-6-8-28(9-7-26)23-42-19-18-31(24-42)39-35(45)33(20-25-10-16-32(43)17-11-25)41-36(46)40-30-14-12-29(13-15-30)34(44)38-22-27-4-2-1-3-5-27/h1-17,31,33,43H,18-20,22-24H2,(H,38,44)(H,39,45)(H2,40,41,46)/t31?,33-/m0/s1
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| InChIKey |
OXONULSFJHQURN-STJUJJKNSA-N
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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