General Information of the Compound
| Compound ID |
CP0469646
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| Compound Name |
(E)-N-[(4R,4aR,7R,7aR,12bS)-3-(benzenesulfonyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
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| Structure |
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| Formula |
C31H32N2O6S
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| Molecular Weight |
560.672
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| Canonical SMILES |
COc1ccc2C[C@@H]3[C@@H]4CC[C@H]([C@@H]5Oc1c2[C@]45CCN3S(=O)(=O)c1ccccc1)N(C)C(=O)\C=C\c1ccoc1
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| InChI |
InChI=1S/C31H32N2O6S/c1-32(27(34)13-8-20-14-17-38-19-20)24-11-10-23-25-18-21-9-12-26(37-2)29-28(21)31(23,30(24)39-29)15-16-33(25)40(35,36)22-6-4-3-5-7-22/h3-9,12-14,17,19,23-25,30H,10-11,15-16,18H2,1-2H3/b13-8+/t23-,24+,25+,30-,31-/m0/s1
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| InChIKey |
CSTWAODTAKMZMG-XADNFDQUSA-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: PT01132, Orexin receptor type 2
Protein ID: PT02001, Orexin/Hypocretin receptor type 1