General Information of the Compound
| Compound ID |
CP0416403
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| Compound Name |
US8722896, (-)-(3R)-1-(2-Methoxy-3-methyl- benzyl)-N-(9-chloro-3,4- dihydro-2H-1,5-benzodioxepin- 7-ylmethyl)-N- isobutylpyrrolidine-3- carboxamide
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| Structure |
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| Formula |
C28H37ClN2O4
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| Molecular Weight |
501.067
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| Canonical SMILES |
COc1c(C)cccc1CN1CCC(C1)C(=O)N(CC(C)C)Cc1cc(Cl)c2OCCCOc2c1
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| InChI |
InChI=1S/C28H37ClN2O4/c1-19(2)15-31(16-21-13-24(29)27-25(14-21)34-11-6-12-35-27)28(32)23-9-10-30(18-23)17-22-8-5-7-20(3)26(22)33-4/h5,7-8,13-14,19,23H,6,9-12,15-18H2,1-4H3
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| InChIKey |
VVFHLEGKGYADNF-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