General Information of the Compound
| Compound ID |
CP0474714
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| Compound Name |
US8722896, (-)-(3R)-1-(N-Methyl-indol-7- ylmethyl)-N-(9-chloro-3,4- dihydro-2H-1,5-benzodioxepin- 7-ylmethyl)-N- isobutylpyrrolidine-3- 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)c2OCCCOc2c1)C(=O)[C@@H]1CCN(Cc2cccc3ccn(C)c23)C1
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| InChI |
InChI=1S/C29H36ClN3O3/c1-20(2)16-33(17-21-14-25(30)28-26(15-21)35-12-5-13-36-28)29(34)24-9-11-32(19-24)18-23-7-4-6-22-8-10-31(3)27(22)23/h4,6-8,10,14-15,20,24H,5,9,11-13,16-19H2,1-3H3/t24-/m1/s1
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| InChIKey |
ADECCDQSRZHJQI-XMMPIXPASA-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