General Information of the Compound
| Compound ID |
CP0525107
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| Compound Name |
US8722896, (+/-)-2-Methyl-3-(1,3- (benzodioxol-4-ylmethylamino)- N-(9-chloro-3,4-dihydro-2H-1,5- benzodioxepin-7-ylmethyl)-N- isobutylpropanamide
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| Structure |
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| Formula |
C26H33ClN2O5
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| Molecular Weight |
489.012
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| Canonical SMILES |
CC(C)CN(Cc1cc(Cl)c2OCCCOc2c1)C(=O)C(C)CNCc1cccc2OCOc12
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| InChI |
InChI=1S/C26H33ClN2O5/c1-17(2)14-29(15-19-10-21(27)25-23(11-19)31-8-5-9-32-25)26(30)18(3)12-28-13-20-6-4-7-22-24(20)34-16-33-22/h4,6-7,10-11,17-18,28H,5,8-9,12-16H2,1-3H3
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| InChIKey |
VTYUTEAIYXEEOT-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