General Information of the Compound
| Compound ID |
CP0448559
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| Compound Name |
2-[N'-(1-Benzyl-piperidin-4-yl)-N-(amino-1-Benzyl-piperidin-4-yl)-hydrazino]-1-[4-(3,5-bis-trifluoromethyl-benzyl)-2-phenyl-piperazin-1-yl]-ethanone
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| Structure |
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| Formula |
C45H53F6N7O
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| Molecular Weight |
821.955
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| Canonical SMILES |
FC(F)(F)c1cc(CN2CCN(C(C2)c2ccccc2)C(=O)CN(NC2CCN(Cc3ccccc3)CC2)NC2CCN(Cc3ccccc3)CC2)cc(c1)C(F)(F)F
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| InChI |
InChI=1S/C45H53F6N7O/c46-44(47,48)38-26-36(27-39(28-38)45(49,50)51)31-56-24-25-57(42(32-56)37-14-8-3-9-15-37)43(59)33-58(52-40-16-20-54(21-17-40)29-34-10-4-1-5-11-34)53-41-18-22-55(23-19-41)30-35-12-6-2-7-13-35/h1-15,26-28,40-42,52-53H,16-25,29-33H2
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| InChIKey |
SQRIUKXVALYAKA-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