General Information of the Compound
| Compound ID |
CP0539313
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| Compound Name |
US8722896, (-)-(3R)-1-(Indol-4-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 |
C28H34ClN3O3
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| Molecular Weight |
496.051
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| Canonical SMILES |
CC(C)CN(Cc1cc(Cl)c2OCCCOc2c1)C(=O)[C@@H]1CCN(Cc2cccc3[nH]ccc23)C1
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| InChI |
InChI=1S/C28H34ClN3O3/c1-19(2)15-32(16-20-13-24(29)27-26(14-20)34-11-4-12-35-27)28(33)22-8-10-31(18-22)17-21-5-3-6-25-23(21)7-9-30-25/h3,5-7,9,13-14,19,22,30H,4,8,10-12,15-18H2,1-2H3/t22-/m1/s1
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| InChIKey |
KNAYMZFMSMWIMV-JOCHJYFZSA-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