General Information of the Compound
| Compound ID |
CP0414576
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| Compound Name |
US8722896, (+/-)-4-(2-Methoxybenzyl)-N-(9- chloro-3,4-dihydro-2H-1,5- benzodioxepin-7-ylmethyl)-N- isobutylthiomorpholine-2- carboxamide
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| Structure |
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| Formula |
C27H35ClN2O4S
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| Molecular Weight |
519.107
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| Canonical SMILES |
COc1ccccc1CN1CCSC(C1)C(=O)N(CC(C)C)Cc1cc(Cl)c2OCCCOc2c1
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| InChI |
InChI=1S/C27H35ClN2O4S/c1-19(2)15-30(16-20-13-22(28)26-24(14-20)33-10-6-11-34-26)27(31)25-18-29(9-12-35-25)17-21-7-4-5-8-23(21)32-3/h4-5,7-8,13-14,19,25H,6,9-12,15-18H2,1-3H3
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| InChIKey |
KWZCIYQABOCHKE-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