General Information of the Compound
| Compound ID |
CP0475748
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| Compound Name |
2-(1-Benzyl-piperidin-4-ylamino)-1-[4-(3,5-dibromo-benzoyl)-2-(3,4-dichloro-phenyl)-piperazin-1-yl]-ethanone
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| Structure |
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| Formula |
C31H32Br2Cl2N4O2
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| Molecular Weight |
723.337
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| Canonical SMILES |
Clc1ccc(cc1Cl)C1CN(CCN1C(=O)CNC1CCN(Cc2ccccc2)CC1)C(=O)c1cc(Br)cc(Br)c1
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| InChI |
InChI=1S/C31H32Br2Cl2N4O2/c32-24-14-23(15-25(33)17-24)31(41)38-12-13-39(29(20-38)22-6-7-27(34)28(35)16-22)30(40)18-36-26-8-10-37(11-9-26)19-21-4-2-1-3-5-21/h1-7,14-17,26,29,36H,8-13,18-20H2
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| InChIKey |
QRZABLVSQLMLCO-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