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Ligand

NameCHEMBL254981
Molecular formulaC24H23F4N3O4
IUPAC name3-[[2-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
Molecular weight493.459
Hydrogen bond acceptor10
Hydrogen bond donor3
XlogP5.0
SynonymsBDBM50236054
(R)-3-(2-(1-(3-fluoro-5-(trifluoromethyl)phenyl)-2-methylpropylamino)-3,4-dioxocyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
Inchi KeyALECVXATYUKGSG-QGZVFWFLSA-N
Inchi IDInChI=1S/C24H23F4N3O4/c1-11(2)17(12-8-13(24(26,27)28)10-14(25)9-12)30-19-18(21(33)22(19)34)29-16-7-5-6-15(20(16)32)23(35)31(3)4/h5-11,17,29-30,32H,1-4H3/t17-/m1/s1
PubChem CID44447963
ChEMBLCHEMBL254981
IUPHARN/A
BindingDB50236054
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
8169C-X-C chemokine receptor type 2P25025CXCR2Homo sapiens (Human)360

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