General Information of the Compound
| Compound ID |
CP0385691
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| Compound Name |
US8722896, (-)-(3R)-1-(3-Isopropylbenzyl)- 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 |
C29H39ClN2O3
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| Molecular Weight |
499.095
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| Canonical SMILES |
CC(C)CN(Cc1cc(Cl)c2OCCCOc2c1)C(=O)[C@@H]1CCN(Cc2cccc(c2)C(C)C)C1
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| InChI |
InChI=1S/C29H39ClN2O3/c1-20(2)16-32(18-23-14-26(30)28-27(15-23)34-11-6-12-35-28)29(33)25-9-10-31(19-25)17-22-7-5-8-24(13-22)21(3)4/h5,7-8,13-15,20-21,25H,6,9-12,16-19H2,1-4H3/t25-/m1/s1
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| InChIKey |
LXWKQGXKRPTGAA-RUZDIDTESA-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