General Information of the Compound
| Compound ID |
CP0576137
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| Compound Name |
2-(dimethylamino)-N-[3-[(1S,3S,4S,7S,9S)-9-[3-[[2-(dimethylamino)benzoyl]amino]phenyl]-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 |
C38H41N5O5
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| Molecular Weight |
647.776
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| Canonical SMILES |
CN(C)c1ccccc1C(=O)Nc1cccc(c1)[C@]1(C)O[C@H]2CO[C@@H]3N2[C@H]1O[C@@]3(C)c1cccc(NC(=O)c2ccccc2N(C)C)c1
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| InChI |
InChI=1S/C38H41N5O5/c1-37(24-13-11-15-26(21-24)39-33(44)28-17-7-9-19-30(28)41(3)4)35-43-32(23-46-35)47-38(2,36(43)48-37)25-14-12-16-27(22-25)40-34(45)29-18-8-10-20-31(29)42(5)6/h7-22,32,35-36H,23H2,1-6H3,(H,39,44)(H,40,45)/t32-,35-,36-,37-,38-/m0/s1
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| InChIKey |
XIISIGHKHRJRNN-HJEOPMBSSA-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