General Information of the Compound
| Compound ID |
CP0413971
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| Compound Name |
US8722896, (-)-(3R)-N-(9-Chloro-3,4- dihydro-2H-1,5-benzodioxepin- 7-ylmethyl)-N-isobutyl-1- (pyridin-4-ylmethyl)pyrrolidine- 3-carboxamide
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| Structure |
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| Formula |
C25H32ClN3O3
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| Molecular Weight |
458.002
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| Canonical SMILES |
CC(C)CN(Cc1cc(Cl)c2OCCCOc2c1)C(=O)[C@@H]1CCN(Cc2ccncc2)C1
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| InChI |
InChI=1S/C25H32ClN3O3/c1-18(2)14-29(16-20-12-22(26)24-23(13-20)31-10-3-11-32-24)25(30)21-6-9-28(17-21)15-19-4-7-27-8-5-19/h4-5,7-8,12-13,18,21H,3,6,9-11,14-17H2,1-2H3/t21-/m1/s1
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| InChIKey |
MCOPITYNJCCGJK-OAQYLSRUSA-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