General Information of the Compound
| Compound ID |
CP0429699
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| Compound Name |
(E)-N-[(4R,4aS,7S,7aR,12bS)-3-(benzenesulfonyl)-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-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 |
C31H32N2O7S
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| Molecular Weight |
576.671
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| Canonical SMILES |
COc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@H](CC[C@@]35O)N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1ccccc1
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| InChI |
InChI=1S/C31H32N2O7S/c1-32(26(34)11-8-20-13-17-39-19-20)23-12-14-31(35)25-18-21-9-10-24(38-2)28-27(21)30(31,29(23)40-28)15-16-33(25)41(36,37)22-6-4-3-5-7-22/h3-11,13,17,19,23,25,29,35H,12,14-16,18H2,1-2H3/b11-8+/t23-,25+,29-,30-,31+/m0/s1
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| InChIKey |
TYARCINDRAOWII-LPTAOCINSA-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