General Information of the Compound
| Compound ID |
CP0417809
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| Compound Name |
US8722896, (+/-)-2-Benzyl-N-(9-chloro-3,4- dihydro-2H-1,5-benzodioxepin- 7-ylmethyl)-N- isobutylisoxazolidin-5- carboxamide
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| Structure |
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| Formula |
C25H31ClN2O4
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| Molecular Weight |
458.986
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| Canonical SMILES |
CC(C)CN(Cc1cc(Cl)c2OCCCOc2c1)C(=O)C1CCN(Cc2ccccc2)O1
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| InChI |
InChI=1S/C25H31ClN2O4/c1-18(2)15-27(16-20-13-21(26)24-23(14-20)30-11-6-12-31-24)25(29)22-9-10-28(32-22)17-19-7-4-3-5-8-19/h3-5,7-8,13-14,18,22H,6,9-12,15-17H2,1-2H3
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| InChIKey |
SIQJUFKHNMYYFV-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