General Information of the Compound
| Compound ID |
CP0402235
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| Compound Name |
1-[(R)-2-(3,4-Dichloro-phenyl)-4-(3,5-dimethyl-benzoyl)-piperazin-1-yl]-2-[1-(1H-imidazol-2-ylmethyl)-piperidin-4-ylamino]-ethanone
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| Structure |
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| Formula |
C30H36Cl2N6O2
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| Molecular Weight |
583.564
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| Canonical SMILES |
Cc1cc(C)cc(c1)C(=O)N1CCN([C@@H](C1)c1ccc(Cl)c(Cl)c1)C(=O)CNC1CCN(Cc2ncc[nH]2)CC1
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| InChI |
InChI=1S/C30H36Cl2N6O2/c1-20-13-21(2)15-23(14-20)30(40)37-11-12-38(27(18-37)22-3-4-25(31)26(32)16-22)29(39)17-35-24-5-9-36(10-6-24)19-28-33-7-8-34-28/h3-4,7-8,13-16,24,27,35H,5-6,9-12,17-19H2,1-2H3,(H,33,34)/t27-/m0/s1
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| InChIKey |
WFWJOZNEVLNHAC-MHZLTWQESA-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