General Information of the Compound
| Compound ID |
CP0437462
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| Compound Name |
2-(1-Benzyl-piperidin-4-ylamino)-1-[2-(3,4-dichloro-phenyl)-4-(3,4,5-trimethoxy-benzoyl)-piperazin-1-yl]-ethanone
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| Structure |
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| Formula |
C34H40Cl2N4O5
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| Molecular Weight |
655.623
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| Canonical SMILES |
COc1cc(cc(OC)c1OC)C(=O)N1CCN(C(C1)c1ccc(Cl)c(Cl)c1)C(=O)CNC1CCN(Cc2ccccc2)CC1
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| InChI |
InChI=1S/C34H40Cl2N4O5/c1-43-30-18-25(19-31(44-2)33(30)45-3)34(42)39-15-16-40(29(22-39)24-9-10-27(35)28(36)17-24)32(41)20-37-26-11-13-38(14-12-26)21-23-7-5-4-6-8-23/h4-10,17-19,26,29,37H,11-16,20-22H2,1-3H3
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| InChIKey |
RMHALYQZHFLFFL-UHFFFAOYSA-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: PT01290, Substance-K receptor
Protein ID: PT01410, Substance-P receptor