General Information of the Compound
| Compound ID |
CP0427996
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| Compound Name |
US8722896, (+/-)-2-Methyl-3-((1-methyl-1H- pyrrol-2-yl)methylamino)-N-(9- chloro-3,4-dihydro-2H-1,5- benzodioxepin-7-ylmethyl)-N- isobutylpropanamide
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| Structure |
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| Formula |
C24H34ClN3O3
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| Molecular Weight |
448.007
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| Canonical SMILES |
CC(C)CN(Cc1cc(Cl)c2OCCCOc2c1)C(=O)C(C)CNCc1cccn1C
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| InChI |
InChI=1S/C24H34ClN3O3/c1-17(2)15-28(24(29)18(3)13-26-14-20-7-5-8-27(20)4)16-19-11-21(25)23-22(12-19)30-9-6-10-31-23/h5,7-8,11-12,17-18,26H,6,9-10,13-16H2,1-4H3
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| InChIKey |
NUPZISSTNBMHCZ-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