General Information of the Compound
| Compound ID |
CP0526040
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| Compound Name |
(E)-N-[(1R,9R,10S,13S)-17-(benzenesulfonyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-13-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
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| Structure |
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| Formula |
C30H36N2O5S
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| Molecular Weight |
536.694
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| Canonical SMILES |
CN([C@H]1CC[C@@]2(O)[C@H]3CC4=C(CCCC4)[C@@]2(CCN3S(=O)(=O)c2ccccc2)C1)C(=O)\C=C\c1ccoc1
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| InChI |
InChI=1S/C30H36N2O5S/c1-31(28(33)12-11-22-14-18-37-21-22)24-13-15-30(34)27-19-23-7-5-6-10-26(23)29(30,20-24)16-17-32(27)38(35,36)25-8-3-2-4-9-25/h2-4,8-9,11-12,14,18,21,24,27,34H,5-7,10,13,15-17,19-20H2,1H3/b12-11+/t24-,27+,29+,30+/m0/s1
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| InChIKey |
AKRQIEGOSOQDKB-ZDBAVTLFSA-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