General Information of the Compound
| Compound ID |
CP0420442
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| Compound Name |
2-[Bis-(4-hydroxy-4-phenyl-piperidin-1-yl)-amino]-1-[4-(3,5-bis-trifluoromethyl-benzyl)-2-phenyl-piperazin-1-yl]-ethanone
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| Structure |
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| Formula |
C43H47F6N5O3
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| Molecular Weight |
795.869
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| Canonical SMILES |
OC1(CCN(CC1)N(CC(=O)N1CCN(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)CC1c1ccccc1)N1CCC(O)(CC1)c1ccccc1)c1ccccc1
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| InChI |
InChI=1S/C43H47F6N5O3/c44-42(45,46)36-26-32(27-37(28-36)43(47,48)49)29-50-24-25-53(38(30-50)33-10-4-1-5-11-33)39(55)31-54(51-20-16-40(56,17-21-51)34-12-6-2-7-13-34)52-22-18-41(57,19-23-52)35-14-8-3-9-15-35/h1-15,26-28,38,56-57H,16-25,29-31H2
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| InChIKey |
WQYYTVLHSUMYKN-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