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Ligand

NameCHEMBL3952681
Molecular formulaC27H28ClF2N3O3
IUPAC name2-[6-[(E)-2-[(3R,3aS,4R,5S,7aS)-7a-[(3-chloro-2-hydroxypropyl)amino]-6,6-difluoro-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]pyridin-3-yl]benzonitrile
Molecular weight515.986
Hydrogen bond acceptor8
Hydrogen bond donor2
XlogP4.3
SynonymsSCHEMBL16406118
BDBM230717
US9340530, 52
Inchi KeyBCGQRHBCZBYHOP-AIOHHJSDSA-N
Inchi IDInChI=1S/C27H28ClF2N3O3/c1-16-22(10-9-20-8-7-19(13-32-20)23-6-4-3-5-18(23)12-31)24-17(2)36-25(35)26(24,15-27(16,29)30)33-14-21(34)11-28/h3-10,13,16-17,21-22,24,33-34H,11,14-15H2,1-2H3/b10-9+/t16-,17+,21?,22-,24-,26-/m0/s1
PubChem CID117826532
ChEMBLCHEMBL3952681
IUPHARN/A
BindingDB230717
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
536481Proteinase-activated receptor 1P25116F2RHomo sapiens (Human)425

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