General Information of the Compound
| Compound ID |
CP0449534
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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-cyano-oxime
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| Structure |
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| Formula |
C32H29Cl2F6N3O3
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| Molecular Weight |
688.496
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| Canonical SMILES |
OC1(CCN(CCC(\C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)=N\OC#N)c2ccc(Cl)c(Cl)c2)CC1)c1ccccc1
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| InChI |
InChI=1S/C32H29Cl2F6N3O3/c33-27-7-6-22(16-28(27)34)26(8-11-43-12-9-30(44,10-13-43)23-4-2-1-3-5-23)29(42-46-20-41)19-45-18-21-14-24(31(35,36)37)17-25(15-21)32(38,39)40/h1-7,14-17,26,44H,8-13,18-19H2/b42-29+
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| InChIKey |
ZVNSPAYDPDXAER-JSKGAOECSA-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