General Information of the Compound
| Compound ID |
CP0474023
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| Compound Name |
(E)-N-[(1R,9R,10S,13S)-17-(benzenesulfonyl)-10-hydroxy-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 |
C31H34N2O6S
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| Molecular Weight |
562.688
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| Canonical SMILES |
COc1ccc2C[C@H]3N(CC[C@@]4(C[C@H](CC[C@@]34O)N(C)C(=O)\C=C\c3ccoc3)c2c1)S(=O)(=O)c1ccccc1
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| InChI |
InChI=1S/C31H34N2O6S/c1-32(29(34)11-8-22-13-17-39-21-22)24-12-14-31(35)28-18-23-9-10-25(38-2)19-27(23)30(31,20-24)15-16-33(28)40(36,37)26-6-4-3-5-7-26/h3-11,13,17,19,21,24,28,35H,12,14-16,18,20H2,1-2H3/b11-8+/t24-,28+,30+,31+/m0/s1
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| InChIKey |
QYOLBCOBEOPTAE-SUSJAAMVSA-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