General Information of the Compound
| Compound ID |
CP0443005
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| Compound Name |
2-(1-Benzyl-piperidin-4-ylamino)-1-[2-(3,4-dichloro-phenyl)-4-(3,5-dimethyl-benzoyl)-piperazin-1-yl]-ethanone
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| Structure |
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| Formula |
C33H38Cl2N4O2
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| Molecular Weight |
593.599
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| Canonical SMILES |
Cc1cc(C)cc(c1)C(=O)N1CCN(C(C1)c1ccc(Cl)c(Cl)c1)C(=O)CNC1CCN(Cc2ccccc2)CC1
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| InChI |
InChI=1S/C33H38Cl2N4O2/c1-23-16-24(2)18-27(17-23)33(41)38-14-15-39(31(22-38)26-8-9-29(34)30(35)19-26)32(40)20-36-28-10-12-37(13-11-28)21-25-6-4-3-5-7-25/h3-9,16-19,28,31,36H,10-15,20-22H2,1-2H3
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| InChIKey |
MUQJKGMXKAWCJF-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