Details of the Drug

General Information of Drug (ID: DMU24HR)

Drug Name
LY-292728
Synonyms
LY-292728; LY 292728; 153034-77-6; CHEMBL292782; 9H-Xanthene-4-propanoicacid,7-carboxy-3-[3-[(5-ethyl-4'-fluoro-2-hydroxy[1,1'-biphenyl]-4-yl)oxy]propoxy]-9-oxo-; ACMC-20ddq7; AC1Q4NQC; AC1L4UN3; SCHEMBL13696764; CTK4C7669; DTXSID00165204; BDBM50029464; 9h-xanthene-4-propanoic acid, 7-carboxy-3-[3-[(5-ethyl-4'-fluoro-2-hydroxy[1,1'-biphenyl]-4-yl)oxy]propoxy]-9-oxo-; L011726; 5-(2-carboxyethyl)-6-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-9-oxoxanthene-2-carboxylic acid
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 600.6
Logarithm of the Partition Coefficient (xlogp) 6.4
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C34H29FO9
IUPAC Name
5-(2-carboxyethyl)-6-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-9-oxoxanthene-2-carboxylic acid
Canonical SMILES
CCC1=CC(=C(C=C1OCCCOC2=C(C3=C(C=C2)C(=O)C4=C(O3)C=CC(=C4)C(=O)O)CCC(=O)O)O)C5=CC=C(C=C5)F
InChI
InChI=1S/C34H29FO9/c1-2-19-16-25(20-4-7-22(35)8-5-20)27(36)18-30(19)43-15-3-14-42-28-12-9-24-32(39)26-17-21(34(40)41)6-11-29(26)44-33(24)23(28)10-13-31(37)38/h4-9,11-12,16-18,36H,2-3,10,13-15H2,1H3,(H,37,38)(H,40,41)
InChIKey
DCTKEJXAVFAMFK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
192617
ChEBI ID
CHEMBL292782
CAS Number
153034-77-6
TTD ID
D01XMO
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Leukotriene B4 receptor 1 (LTB4R) TTN53ZF LT4R1_HUMAN Inhibitor [1]
Leukotriene B4 receptor 2 (LTB4R2) TTVJX54 LT4R2_HUMAN Inhibitor [1]
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Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Leukotriene B4 receptor 2 (LTB4R2) DTT LTB4R2 1.26E-01 0.04 0.15
Leukotriene B4 receptor 1 (LTB4R) DTT LTB4R 8.73E-05 0.21 0.21
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Biphenylyl-substituted xanthones: highly potent leukotriene B4 receptor antagonists. J Med Chem. 1993 Nov 26;36(24):3982-4.