General Information of the Compound
| Compound ID |
CP0503716
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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 O-allyl-oxime
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| Structure |
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| Formula |
C34H34Cl2F6N2O3
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| Molecular Weight |
703.551
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| Canonical SMILES |
OC1(CCN(CCC(\C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)=N\OCC=C)c2ccc(Cl)c(Cl)c2)CC1)c1ccccc1
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| InChI |
InChI=1S/C34H34Cl2F6N2O3/c1-2-16-47-43-31(22-46-21-23-17-26(33(37,38)39)20-27(18-23)34(40,41)42)28(24-8-9-29(35)30(36)19-24)10-13-44-14-11-32(45,12-15-44)25-6-4-3-5-7-25/h2-9,17-20,28,45H,1,10-16,21-22H2/b43-31+
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| InChIKey |
SCPYGOGAZGCOKB-XVDWRUNBSA-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