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Ligand

NameCHEMBL68581
Molecular formulaC26H32N4O3
IUPAC nameN-[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl]quinoxaline-2-carboxamide
Molecular weight448.567
Hydrogen bond acceptor5
Hydrogen bond donor3
XlogP3.6
SynonymsBDBM50144391
Quinoxaline-2-carboxylic acid ((1S,2S,4R)-1-benzyl-2-hydroxy-6-methyl-4-methylcarbamoyl-heptyl)-amide
Inchi KeyBZGNSHZZBYWLGG-UCFCWBNQSA-N
Inchi IDInChI=1S/C26H32N4O3/c1-17(2)13-19(25(32)27-3)15-24(31)22(14-18-9-5-4-6-10-18)30-26(33)23-16-28-20-11-7-8-12-21(20)29-23/h4-12,16-17,19,22,24,31H,13-15H2,1-3H3,(H,27,32)(H,30,33)/t19-,22+,24+/m1/s1
PubChem CID44309074
ChEMBLCHEMBL68581
IUPHARN/A
BindingDB50144391
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
36430C-C chemokine receptor type 1P32246CCR1Homo sapiens (Human)355

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