General Information of the Compound
| Compound ID |
CP0550046
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| Compound Name |
3-[(1S,3S,4S,7S,9S)-9-[3-(dimethylamino)phenyl]-3,9-dimethyl-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decan-3-yl]-N,N-dimethylaniline
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| Structure |
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| Formula |
C24H31N3O3
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| Molecular Weight |
409.53
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| Canonical SMILES |
CN(C)c1cccc(c1)[C@]1(C)O[C@@H]2N3[C@H](CO[C@@H]13)O[C@@]2(C)c1cccc(c1)N(C)C
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| InChI |
InChI=1S/C24H31N3O3/c1-23(16-9-7-11-18(13-16)25(3)4)21-27-20(15-28-21)29-24(2,22(27)30-23)17-10-8-12-19(14-17)26(5)6/h7-14,20-22H,15H2,1-6H3/t20-,21-,22-,23-,24-/m0/s1
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| InChIKey |
RCFLTVBXTXMLIM-LSBAASHUSA-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