General Information of the Compound
| Compound ID |
CP0568638
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| Compound Name |
N-[3-[(1S,3R,4S,7S,9R)-9-(3-benzamidophenyl)-3,9-dimethyl-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decan-3-yl]phenyl]benzamide
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| Structure |
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| Formula |
C34H31N3O5
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| Molecular Weight |
561.638
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| Canonical SMILES |
C[C@@]1(O[C@H]2CO[C@@H]3N2[C@H]1O[C@]3(C)c1cccc(NC(=O)c2ccccc2)c1)c1cccc(NC(=O)c2ccccc2)c1
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| InChI |
InChI=1S/C34H31N3O5/c1-33(24-15-9-17-26(19-24)35-29(38)22-11-5-3-6-12-22)31-37-28(21-40-31)41-34(2,32(37)42-33)25-16-10-18-27(20-25)36-30(39)23-13-7-4-8-14-23/h3-20,28,31-32H,21H2,1-2H3,(H,35,38)(H,36,39)/t28-,31-,32-,33+,34+/m0/s1
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| InChIKey |
RVRKAFDLIHFNFY-HVRVSHBKSA-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