General Information of the Compound
| Compound ID |
CP0576136
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| Compound Name |
N-[4-[(1S,3R,4S,7S,9S)-9-[3-(benzenesulfonamido)phenyl]-3,9-dimethyl-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decan-3-yl]phenyl]benzenesulfonamide
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| Structure |
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| Formula |
C32H31N3O7S2
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| Molecular Weight |
633.748
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| Canonical SMILES |
C[C@]1(O[C@H]2CO[C@@H]3N2[C@H]1O[C@]3(C)c1ccc(NS(=O)(=O)c2ccccc2)cc1)c1cccc(NS(=O)(=O)c2ccccc2)c1
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| InChI |
InChI=1S/C32H31N3O7S2/c1-31(22-16-18-24(19-17-22)33-43(36,37)26-12-5-3-6-13-26)29-35-28(21-40-29)41-32(2,30(35)42-31)23-10-9-11-25(20-23)34-44(38,39)27-14-7-4-8-15-27/h3-20,28-30,33-34H,21H2,1-2H3/t28-,29-,30-,31+,32-/m0/s1
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| InChIKey |
FWDSDDUBGGLTLG-NRQMHRBESA-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