General Information of the Compound
| Compound ID |
CP0406951
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| Compound Name |
US8722896, (+/-)-2-Methyl-3-((3-ethyl- benzylamino)-N-(9-chloro-3,4- dihydro-2H-1,5-benzodioxepin- 7-ylmethyl)-N- isobutylpropanamide
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| Structure |
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| Formula |
C27H37ClN2O3
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| Molecular Weight |
473.057
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| Canonical SMILES |
CCc1cccc(CNCC(C)C(=O)N(CC(C)C)Cc2cc(Cl)c3OCCCOc3c2)c1
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| InChI |
InChI=1S/C27H37ClN2O3/c1-5-21-8-6-9-22(12-21)16-29-15-20(4)27(31)30(17-19(2)3)18-23-13-24(28)26-25(14-23)32-10-7-11-33-26/h6,8-9,12-14,19-20,29H,5,7,10-11,15-18H2,1-4H3
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| InChIKey |
SMCLTWZAQLVUDS-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