General Information of the Compound
| Compound ID |
CP0879036
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| Compound Name |
1-(3,5-Bis-trifluoromethyl-benzyloxy)-3-(3,4-dichloro-phenyl)-5-(4-hydroxy-4-phenyl-piperidin-1-yl)-pentan-2-one oxime
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| Structure |
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| Formula |
C31H30Cl2F6N2O3
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| Molecular Weight |
663.486
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| Canonical SMILES |
O/N=C(/COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
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| InChI |
InChI=1S/C31H30Cl2F6N2O3/c32-26-7-6-21(16-27(26)33)25(8-11-41-12-9-29(42,10-13-41)22-4-2-1-3-5-22)28(40-43)19-44-18-20-14-23(30(34,35)36)17-24(15-20)31(37,38)39/h1-7,14-17,25,42-43H,8-13,18-19H2/b40-28-
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| InChIKey |
JRQLUGQQZPCLHN-VDMDNSBISA-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