General Information of the Compound
| Compound ID |
CP0536418
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| Compound Name |
US8722896, (-)-(3R)-1-(N-methyl-indol-7- ylmethyl)-N-(9-chloro-2,3,4,5- tetrahydro-1-benzoxepin-7- ylmethyl)-N-isobutylpiperidine- 3-carboxamide
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| Structure |
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| Formula |
C31H40ClN3O2
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| Molecular Weight |
522.133
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| Canonical SMILES |
CC(C)CN(Cc1cc(Cl)c2OCCCCc2c1)C(=O)C1CCCN(Cc2cccc3ccn(C)c23)C1
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| InChI |
InChI=1S/C31H40ClN3O2/c1-22(2)18-35(19-23-16-25-8-4-5-15-37-30(25)28(32)17-23)31(36)27-11-7-13-34(21-27)20-26-10-6-9-24-12-14-33(3)29(24)26/h6,9-10,12,14,16-17,22,27H,4-5,7-8,11,13,15,18-21H2,1-3H3
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| InChIKey |
CTKUJBLIOZDCKM-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