General Information of the Compound
| Compound ID |
CP0539593
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| Compound Name |
2-[1-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-2-(3,4-dichloro-phenyl)-4-(4-hydroxy-4-phenyl-piperidin-1-yl)-but-(Z)-ylideneaminooxy]-acetamide
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| Structure |
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| Formula |
C33H33Cl2F6N3O4
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| Molecular Weight |
720.538
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| Canonical SMILES |
NC(=O)CO\N=C(/COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
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| InChI |
InChI=1S/C33H33Cl2F6N3O4/c34-27-7-6-22(16-28(27)35)26(8-11-44-12-9-31(46,10-13-44)23-4-2-1-3-5-23)29(43-48-20-30(42)45)19-47-18-21-14-24(32(36,37)38)17-25(15-21)33(39,40)41/h1-7,14-17,26,46H,8-13,18-20H2,(H2,42,45)/b43-29+
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| InChIKey |
ZAHSPZMKTYGOPD-LYQDPQKGSA-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