General Information of the Compound
| Compound ID |
CP0454770
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| Compound Name |
2-(1-Benzyl-piperidin-4-ylamino)-1-[(S)-4-(3,5-bis-trifluoromethyl-benzoyl)-2-(3,4-dichloro-phenyl)-piperazin-1-yl]-ethanone
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| Structure |
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| Formula |
C33H32Cl2F6N4O2
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| Molecular Weight |
701.539
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| Canonical SMILES |
FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N1CCN([C@H](C1)c1ccc(Cl)c(Cl)c1)C(=O)CNC1CCN(Cc2ccccc2)CC1
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| InChI |
InChI=1S/C33H32Cl2F6N4O2/c34-27-7-6-22(16-28(27)35)29-20-44(31(47)23-14-24(32(36,37)38)17-25(15-23)33(39,40)41)12-13-45(29)30(46)18-42-26-8-10-43(11-9-26)19-21-4-2-1-3-5-21/h1-7,14-17,26,29,42H,8-13,18-20H2/t29-/m1/s1
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| InChIKey |
WSYQSMJFBSIBRN-GDLZYMKVSA-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