General Information of the Compound
| Compound ID |
CP0468868
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| Compound Name |
(E)-N-[(1S,9R,10R,13S)-17-(benzenesulfonyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
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| Structure |
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| Formula |
C31H34N2O5S
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| Molecular Weight |
546.689
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| Canonical SMILES |
COc1ccc2C[C@@H]3[C@@H]4CC[C@@H](C[C@]4(CCN3S(=O)(=O)c3ccccc3)c2c1)N(C)C(=O)\C=C\c1ccoc1
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| InChI |
InChI=1S/C31H34N2O5S/c1-32(30(34)13-8-22-14-17-38-21-22)24-10-12-27-29-18-23-9-11-25(37-2)19-28(23)31(27,20-24)15-16-33(29)39(35,36)26-6-4-3-5-7-26/h3-9,11,13-14,17,19,21,24,27,29H,10,12,15-16,18,20H2,1-2H3/b13-8+/t24-,27-,29+,31-/m0/s1
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| InChIKey |
CHLAMJXRDIVYQK-LLJBSZEZSA-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