General Information of the Compound
| Compound ID |
CP0477767
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| Compound Name |
4-(5-fluoropyridin-2-yl)-2-[[(2S)-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinan-2-yl]methyl]-1,2,4-triazol-3-one
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| Structure |
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| Formula |
C22H21FN8O3
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| Molecular Weight |
464.461
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| Canonical SMILES |
Cc1ccc(c(c1)C(=O)N1CCCO[C@H]1Cn1ncn(-c2ccc(F)cn2)c1=O)-n1nccn1
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| InChI |
InChI=1S/C22H21FN8O3/c1-15-3-5-18(31-25-7-8-26-31)17(11-15)21(32)28-9-2-10-34-20(28)13-30-22(33)29(14-27-30)19-6-4-16(23)12-24-19/h3-8,11-12,14,20H,2,9-10,13H2,1H3/t20-/m0/s1
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| InChIKey |
GFBOHJMHIJWVSG-FQEVSTJZSA-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