General Information of the Compound
| Compound ID |
CP0457299
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| Compound Name |
2-(1-Benzyl-piperidin-4-ylamino)-1-[2-(3,4-dichloro-phenyl)-4-(3,5-dihydroxy-benzoyl)-piperazin-1-yl]-ethanone
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| Structure |
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| Formula |
C31H34Cl2N4O4
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| Molecular Weight |
597.543
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| Canonical SMILES |
Oc1cc(O)cc(c1)C(=O)N1CCN(C(C1)c1ccc(Cl)c(Cl)c1)C(=O)CNC1CCN(Cc2ccccc2)CC1
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| InChI |
InChI=1S/C31H34Cl2N4O4/c32-27-7-6-22(16-28(27)33)29-20-36(31(41)23-14-25(38)17-26(39)15-23)12-13-37(29)30(40)18-34-24-8-10-35(11-9-24)19-21-4-2-1-3-5-21/h1-7,14-17,24,29,34,38-39H,8-13,18-20H2
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| InChIKey |
VLRUJAUNTLRVJZ-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