General Information of the Compound
| Compound ID |
CP0441441
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| Compound Name |
US8722896, (-)-(3R)-1-(3-Amino-4- fluorobenzyl)-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 |
C26H33ClFN3O3
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| Molecular Weight |
490.019
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| Canonical SMILES |
CC(C)CN(Cc1cc(Cl)c2OCCCOc2c1)C(=O)[C@@H]1CCN(Cc2ccc(F)c(N)c2)C1
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| InChI |
InChI=1S/C26H33ClFN3O3/c1-17(2)13-31(15-19-10-21(27)25-24(12-19)33-8-3-9-34-25)26(32)20-6-7-30(16-20)14-18-4-5-22(28)23(29)11-18/h4-5,10-12,17,20H,3,6-9,13-16,29H2,1-2H3/t20-/m1/s1
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| InChIKey |
CNWXJOYPNPVZBV-HXUWFJFHSA-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