CodeGAW
NameNetupitant
Synonyms
  • Netupitant
  • 2-[3,5-Bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinyl]propanamide
Identifier2-[3,5-bis(trifluoromethyl)phenyl]-~{N},2-dimethyl-~{N}-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide
FormulaC30 H32 F6 N4 O
Molecular Weight578.592
SMILESCc1ccccc1c2cc(ncc2N(C)C(=O)C(C)(C)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C
PubChem6451149
Formal Charge0
Total Atoms73
Total Chiral Atoms0
Total Bonds76
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
6HLP A Peptide Tachykinin NK1 Homo sapiens Netupitant - - 2.2 2019-01-16 10.1038/s41467-018-07939-8

A 2D representation of the interactions of GAW in 6HLP
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:N85 R:R:P112 9.77 5 Yes No 6 6 2 1
R:R:M295 R:R:T86 4.52 0 No No 7 7 1 2
R:R:H108 R:R:N89 7.65 0 No No 5 6 2 1
L:L:?1 R:R:N89 4.03 1 Yes No 0 6 0 1
R:R:H108 R:R:N109 8.93 0 No Yes 5 5 2 1
R:R:N109 R:R:S169 7.45 1 Yes No 5 5 1 2
R:R:C180 R:R:N109 3.15 1 No Yes 9 5 2 1
R:R:I182 R:R:N109 11.33 1 Yes Yes 4 5 2 1
L:L:?1 R:R:N109 3.22 1 Yes Yes 0 5 0 1
L:L:?1 R:R:P112 13.48 1 Yes No 0 6 0 1
R:R:A162 R:R:I113 3.25 0 No Yes 7 5 2 1
R:R:I113 R:R:Q165 4.12 1 Yes Yes 5 6 1 1
R:R:I113 R:R:Y196 4.84 1 Yes Yes 5 6 1 2
R:R:I113 R:R:V200 4.61 1 Yes Yes 5 5 1 1
L:L:?1 R:R:I113 6.7 1 Yes Yes 0 5 0 1
R:R:I116 R:R:I204 4.42 0 No Yes 7 6 2 1
R:R:I116 R:R:W261 8.22 0 No Yes 7 8 2 1
R:R:F117 R:R:I204 3.77 0 Yes Yes 7 6 2 1
R:R:L161 R:R:V200 4.47 0 No Yes 5 5 2 1
R:R:I182 R:R:Q165 6.86 1 Yes Yes 4 6 2 1
R:R:Q165 R:R:W184 6.57 1 Yes Yes 6 5 1 2
R:R:Q165 R:R:Y196 11.27 1 Yes Yes 6 6 1 2
L:L:?1 R:R:Q165 7.03 1 Yes Yes 0 6 0 1
R:R:I182 R:R:S169 6.19 1 Yes No 4 5 2 2
R:R:I182 R:R:W184 10.57 1 Yes Yes 4 5 2 2
R:R:W184 R:R:Y196 8.68 1 Yes Yes 5 6 2 2
R:R:K194 R:R:Y272 7.17 0 No Yes 3 5 2 1
R:R:V200 R:R:Y196 8.83 1 Yes Yes 5 6 1 2
R:R:H197 R:R:T201 4.11 1 Yes No 5 6 1 2
R:R:H197 R:R:L269 6.43 1 Yes No 5 5 1 2
R:R:H197 R:R:Y272 8.71 1 Yes Yes 5 5 1 1
L:L:?1 R:R:H197 24.89 1 Yes Yes 0 5 0 1
R:R:I204 R:R:V200 4.61 1 Yes Yes 6 5 1 1
L:L:?1 R:R:V200 3.5 1 Yes Yes 0 5 0 1
R:R:H265 R:R:T201 9.58 1 Yes No 7 6 1 2
R:R:H265 R:R:I204 5.3 1 Yes Yes 7 6 1 1
L:L:?1 R:R:I204 3.35 1 Yes Yes 0 6 0 1
R:R:H265 R:R:Y205 8.71 1 Yes Yes 7 8 1 2
R:R:F257 R:R:W261 10.02 0 No Yes 9 8 2 1
R:R:F264 R:R:W261 11.02 1 Yes Yes 7 8 1 1
R:R:H265 R:R:W261 3.17 1 Yes Yes 7 8 1 1
R:R:A294 R:R:W261 7.78 1 No Yes 7 8 2 1
R:R:S297 R:R:W261 8.65 0 No Yes 9 8 2 1
L:L:?1 R:R:W261 6.01 1 Yes Yes 0 8 0 1
R:R:F264 R:R:F268 10.72 1 Yes No 7 6 1 1
R:R:A294 R:R:F264 5.55 1 No Yes 7 7 2 1
L:L:?1 R:R:F264 18.57 1 Yes Yes 0 7 0 1
L:L:?1 R:R:H265 4.52 1 Yes Yes 0 7 0 1
R:R:F267 R:R:F268 9.65 0 Yes No 4 6 2 1
L:L:?1 R:R:F268 17.15 1 Yes No 0 6 0 1
L:L:?1 R:R:Y272 4.13 1 Yes Yes 0 5 0 1
L:L:?1 R:R:M295 4.98 1 Yes No 0 7 0 1
R:R:I198 R:R:Y272 2.42 0 No Yes 5 5 2 1
StatisticsValue
Average Number Of Links14.00
Average Number Of Links With An Hub10.00
Average Interaction Strength8.68
Average Nodes In Shell36.00
Average Hubs In Shell18.00
Average Links In Shell53.00
Average Links Mediated by Hubs In Shell51.00
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 Links14.00
Average Number Of Links With An Hub10.00
Average Interaction Strength8.68
Average Nodes In Shell36.00
Average Hubs In Shell18.00
Average Links In Shell53.00
Average Links Mediated by Hubs In Shell51.00

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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 🔍)