General Information of the Compound
| Compound ID |
CP0408585
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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-(3,4-chloro)-phenyl-piperazin-1-yl]-ethanone
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| Structure |
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| Formula |
C45H51Cl2F6N7O
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| Molecular Weight |
890.845
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| Canonical SMILES |
FC(F)(F)c1cc(CN2CCN(C(C2)c2ccc(Cl)c(Cl)c2)C(=O)CN(NC2CCN(Cc3ccccc3)CC2)NC2CCN(Cc3ccccc3)CC2)cc(c1)C(F)(F)F
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| InChI |
InChI=1S/C45H51Cl2F6N7O/c46-40-12-11-35(25-41(40)47)42-30-58(29-34-23-36(44(48,49)50)26-37(24-34)45(51,52)53)21-22-59(42)43(61)31-60(54-38-13-17-56(18-14-38)27-32-7-3-1-4-8-32)55-39-15-19-57(20-16-39)28-33-9-5-2-6-10-33/h1-12,23-26,38-39,42,54-55H,13-22,27-31H2
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| InChIKey |
NYSHXYQZVIXQLS-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