General Information of the Compound
| Compound ID |
CP0447339
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| Compound Name |
[(3aR,6aS)-2-(5-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)-5-(trifluoromethoxy)phenyl]methanone
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| Structure |
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| Formula |
C23H18ClF3N6O3
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| Molecular Weight |
518.883
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| Canonical SMILES |
FC(F)(F)Oc1ccc(c(c1)C(=O)N1C[C@H]2CN(C[C@H]2C1)c1nc2cc(Cl)ccc2o1)-n1nccn1
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| InChI |
InChI=1S/C23H18ClF3N6O3/c24-15-1-4-20-18(7-15)30-22(35-20)32-11-13-9-31(10-14(13)12-32)21(34)17-8-16(36-23(25,26)27)2-3-19(17)33-28-5-6-29-33/h1-8,13-14H,9-12H2/t13-,14+
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| InChIKey |
UJPHBEZZJUCDTJ-OKILXGFUSA-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