General Information of the Compound
| Compound ID |
CP0533721
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| Compound Name |
US8722896, (-)-(3R)-1-(2-Methoxy-3- aminobenzyl)-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 |
C27H36ClN3O4
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| Molecular Weight |
502.055
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| Canonical SMILES |
COc1c(N)cccc1CN1CCC(C1)C(=O)N(CC(C)C)Cc1cc(Cl)c2OCCCOc2c1
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| InChI |
InChI=1S/C27H36ClN3O4/c1-18(2)14-31(15-19-12-22(28)26-24(13-19)34-10-5-11-35-26)27(32)21-8-9-30(17-21)16-20-6-4-7-23(29)25(20)33-3/h4,6-7,12-13,18,21H,5,8-11,14-17,29H2,1-3H3
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| InChIKey |
JVDXUEPTJGMQMQ-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