CodeNT5
NameFilorexant
SynonymsFilorexant
Identifier[(2~{R},5~{R})-5-[(5-fluoranylpyridin-2-yl)oxymethyl]-2-methyl-piperidin-1-yl]-(5-methyl-2-pyrimidin-2-yl-phenyl)methanone
FormulaC24 H25 F N4 O2
Molecular Weight420.479
SMILESCc1ccc(c(c1)C(=O)N2C[C@@H](CC[C@H]2C)COc3ccc(cn3)F)c4ncccn4
PubChem25128145
Formal Charge0
Total Atoms56
Total Chiral Atoms2
Total Bonds59
Total Aromatic Bonds18
Networks1
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This ligand is also present in the following network:
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
6TP6 A Peptide Orexin OX1 Homo sapiens Filorexant - - 2.34 2020-01-01 10.1021/acs.jmedchem.9b01787

A 2D representation of the interactions of NT5 in 6TP6
colored according to ConSurf Conservation Grade (See documentation): 

 n/a   1    2    3    4    5    6    7    8    9  

(Click to enlarge 🔍)
Node1 Node2 LinkStrength Comm IsNode1Hub? IsNode2Hub? Node1Cons Node2Cons Node1Shell Node2Shell
R:R:L100 R:R:Y53 4.69 1 Yes Yes 8 7 2 2
R:R:S103 R:R:Y53 6.36 1 Yes Yes 7 7 1 2
R:R:D107 R:R:Y53 3.45 1 Yes Yes 6 7 2 2
R:R:Y348 R:R:Y53 3.97 1 Yes Yes 7 7 1 2
R:R:C99 R:R:Q126 7.63 1 No Yes 8 8 2 1
R:R:C99 R:R:Y348 4.03 1 No Yes 8 7 2 1
R:R:L100 R:R:Y348 14.07 1 Yes Yes 8 7 2 1
R:R:D107 R:R:S103 4.42 1 Yes Yes 6 7 2 1
R:R:H344 R:R:S103 4.18 1 Yes Yes 7 7 1 1
R:R:S103 R:R:Y348 7.63 1 Yes Yes 7 7 1 1
L:L:?1 R:R:S103 4.62 1 Yes Yes 0 7 0 1
R:R:D107 R:R:H344 7.56 1 Yes Yes 6 7 2 1
R:R:I122 R:R:W112 4.7 1 Yes Yes 6 8 1 2
R:R:I122 R:R:L118 4.28 1 Yes No 6 6 1 2
R:R:I122 R:R:P123 3.39 1 Yes No 6 6 1 1
L:L:?1 R:R:I122 4.39 1 Yes Yes 0 6 0 1
R:R:M183 R:R:P123 8.39 0 No No 4 6 2 1
L:L:?1 R:R:P123 8.08 1 Yes No 0 6 0 1
R:R:Q126 R:R:Y348 7.89 1 Yes Yes 8 7 1 1
L:L:?1 R:R:Q126 23.74 1 Yes Yes 0 8 0 1
R:R:V130 R:R:Y311 3.79 0 No Yes 7 8 1 2
L:L:?1 R:R:V130 5.5 1 Yes No 0 7 0 1
R:R:F219 R:R:M176 3.73 0 Yes Yes 6 8 1 2
R:R:E204 R:R:Q179 6.37 1 Yes No 5 7 2 1
R:R:Q179 R:R:Y215 9.02 0 No Yes 7 7 1 2
L:L:?1 R:R:Q179 6.55 1 Yes No 0 7 0 1
R:R:F219 R:R:Y215 4.13 0 Yes Yes 6 7 1 2
R:R:F219 R:R:T223 11.67 0 Yes No 6 6 1 2
L:L:?1 R:R:F219 5.24 1 Yes Yes 0 6 0 1
R:R:V347 R:R:Y311 7.57 0 No Yes 7 8 1 2
R:R:I314 R:R:N318 4.25 1 Yes No 7 7 1 1
R:R:I314 R:R:S343 6.19 1 Yes No 7 6 1 2
R:R:H344 R:R:I314 3.98 1 Yes Yes 7 7 1 1
L:L:?1 R:R:I314 11.41 1 Yes Yes 0 7 0 1
L:L:?1 R:R:N318 7.6 1 Yes No 0 7 0 1
R:R:F340 R:R:H344 5.66 1 Yes Yes 5 7 2 1
L:L:?1 R:R:H344 15.81 1 Yes Yes 0 7 0 1
L:L:?1 R:R:V347 4.58 1 Yes No 0 7 0 1
L:L:?1 R:R:Y348 5.77 1 Yes Yes 0 7 0 1
R:R:A102 R:R:I122 3.25 0 No Yes 5 6 2 1
R:R:A95 R:R:Q126 3.03 0 No Yes 8 8 2 1
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub7.00
Average Interaction Strength8.61
Average Nodes In Shell29.00
Average Hubs In Shell17.00
Average Links In Shell41.00
Average Links Mediated by Hubs In Shell40.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub7.00
Average Interaction Strength8.61
Average Nodes In Shell29.00
Average Hubs In Shell17.00
Average Links In Shell41.00
Average Links Mediated by Hubs In Shell40.00

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Physico-chemical properties of the nodes interacting with this ligand

(Click to enlarge 🔍)

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Location of the nodes interacting with this ligand

(Click to enlarge 🔍)