General Information of the Compound
| Compound ID |
CP0406691
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| Compound Name |
US8722896, (-)-(2R)-2-Ethyl-3-(2- methoxybenzylamino)-N-(9- chloro-3,4-dihydro-2H-1,5- benzodioxepin-7-ylmethyl)-N- isobutylpropanamide
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| Structure |
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| Formula |
C27H37ClN2O4
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| Molecular Weight |
489.056
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| Canonical SMILES |
CCC(CNCc1ccccc1OC)C(=O)N(CC(C)C)Cc1cc(Cl)c2OCCCOc2c1
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| InChI |
InChI=1S/C27H37ClN2O4/c1-5-21(15-29-16-22-9-6-7-10-24(22)32-4)27(31)30(17-19(2)3)18-20-13-23(28)26-25(14-20)33-11-8-12-34-26/h6-7,9-10,13-14,19,21,29H,5,8,11-12,15-18H2,1-4H3
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| InChIKey |
YTPIUQKROWSYDL-UHFFFAOYSA-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: PT00629, Prokineticin receptor 1
Protein ID: PT00615, Prokineticin receptor 2