General Information of the Compound
| Compound ID |
CP0550771
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| Compound Name |
US8722896, (+/-)-2-Methyl-3-(indolin-7- ylmethylamino)-N-(9-chloro- 3,4-dihydro-2H-1,5-benzo dioxepin-7-ylmethyl)-N- isobutylpropanamide
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| Structure |
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| Formula |
C27H36ClN3O3
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| Molecular Weight |
486.056
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| Canonical SMILES |
CC(C)CN(Cc1cc(Cl)c2OCCCOc2c1)C(=O)C(C)CNCc1cccc2CCNc12
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| InChI |
InChI=1S/C27H36ClN3O3/c1-18(2)16-31(17-20-12-23(28)26-24(13-20)33-10-5-11-34-26)27(32)19(3)14-29-15-22-7-4-6-21-8-9-30-25(21)22/h4,6-7,12-13,18-19,29-30H,5,8-11,14-17H2,1-3H3
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| InChIKey |
DSAIKLJMMQAASJ-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