General Information of the Compound
| Compound ID |
CP0462244
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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-(2-methoxy-ethyl)-oxime
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| Structure |
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| Formula |
C34H36Cl2F6N2O4
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| Molecular Weight |
721.566
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| Canonical SMILES |
COCCO\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/C34H36Cl2F6N2O4/c1-46-15-16-48-43-31(22-47-21-23-17-26(33(37,38)39)20-27(18-23)34(40,41)42)28(24-7-8-29(35)30(36)19-24)9-12-44-13-10-32(45,11-14-44)25-5-3-2-4-6-25/h2-8,17-20,28,45H,9-16,21-22H2,1H3/b43-31+
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| InChIKey |
OQWSJMKIRIAGDH-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