General Information of the Compound
| Compound ID |
CP0437492
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| Compound Name |
2-[Bis-(4-benzyl-piperidin-1-yl)-amino]-1-[4-(3,5-bis-trifluoromethyl-benzyl)-2-(3,4-dichloro-phenyl)-piperazin-1-yl]-ethanone
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| Structure |
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| Formula |
C45H49Cl2F6N5O
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| Molecular Weight |
860.815
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| Canonical SMILES |
FC(F)(F)c1cc(CN2CCN(C(C2)c2ccc(Cl)c(Cl)c2)C(=O)CN(N2CCC(Cc3ccccc3)CC2)N2CCC(Cc3ccccc3)CC2)cc(c1)C(F)(F)F
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| InChI |
InChI=1S/C45H49Cl2F6N5O/c46-40-12-11-37(27-41(40)47)42-30-54(29-36-25-38(44(48,49)50)28-39(26-36)45(51,52)53)21-22-57(42)43(59)31-58(55-17-13-34(14-18-55)23-32-7-3-1-4-8-32)56-19-15-35(16-20-56)24-33-9-5-2-6-10-33/h1-12,25-28,34-35,42H,13-24,29-31H2
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| InChIKey |
QWYVYTAMNCYSJR-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