General Information of the Compound
| Compound ID |
CP0489021
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| Compound Name |
(E)-N-[(4R,4aS,7R,7aR,12bS)-3-(benzenesulfonyl)-4a-hydroxy-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 |
C30H30N2O6S
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| Molecular Weight |
546.645
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| Canonical SMILES |
CN([C@@H]1CC[C@@]2(O)[C@H]3Cc4cccc5O[C@@H]1[C@]2(CCN3S(=O)(=O)c1ccccc1)c45)C(=O)\C=C\c1ccoc1
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| InChI |
InChI=1S/C30H30N2O6S/c1-31(26(33)11-10-20-13-17-37-19-20)23-12-14-30(34)25-18-21-6-5-9-24-27(21)29(30,28(23)38-24)15-16-32(25)39(35,36)22-7-3-2-4-8-22/h2-11,13,17,19,23,25,28,34H,12,14-16,18H2,1H3/b11-10+/t23-,25-,28+,29+,30-/m1/s1
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| InChIKey |
PZLLKWWFNQQFRF-HGIXPCPFSA-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