General Information of the Compound
| Compound ID |
CP0535996
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| Compound Name |
[(3aR,6aS)-2-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
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| Structure |
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| Formula |
C24H21F3N6O2
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| Molecular Weight |
482.466
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| Canonical SMILES |
Cc1ccc(c(c1)C(=O)N1C[C@H]2CN(C[C@H]2C1)c1nc2cc(ccc2o1)C(F)(F)F)-n1nccn1
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| InChI |
InChI=1S/C24H21F3N6O2/c1-14-2-4-20(33-28-6-7-29-33)18(8-14)22(34)31-10-15-12-32(13-16(15)11-31)23-30-19-9-17(24(25,26)27)3-5-21(19)35-23/h2-9,15-16H,10-13H2,1H3/t15-,16+
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| InChIKey |
CHVKGZKBAFETMZ-IYBDPMFKSA-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