General Information of the Compound
| Compound ID |
CP0413772
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| Compound Name |
US8722896, (+/-)-(3R)-4-(Indol-4-ylmethyl)- N-(9-chloro-2,3,4,5-tetrahydro- 1-benzoxepin-7-ylmethyl)-N- isobutylmorpholine-2- carboxamide
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| Structure |
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| Formula |
C29H36ClN3O3
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| Molecular Weight |
510.078
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| Canonical SMILES |
CC(C)CN(Cc1cc(Cl)c2OCCCCc2c1)C(=O)C1CN(Cc2cccc3[nH]ccc23)CCO1
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| InChI |
InChI=1S/C29H36ClN3O3/c1-20(2)16-33(17-21-14-22-6-3-4-12-36-28(22)25(30)15-21)29(34)27-19-32(11-13-35-27)18-23-7-5-8-26-24(23)9-10-31-26/h5,7-10,14-15,20,27,31H,3-4,6,11-13,16-19H2,1-2H3
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| InChIKey |
KSSVWQLBAPLEAC-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