Details of the Drug

General Information of Drug (ID: DMBSFDE)

Drug Name
LY-282210
Synonyms CHEMBL88337; LY-282210; BDBM50029482; L009647; 6-[3-(4-Acetyl-2-ethyl-5-hydroxy-phenoxy)-propoxy]-5-(2-carboxy-ethyl)-9-oxo-9H-xanthene-2-carboxylic acid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 548.5
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C30H28O10
IUPAC Name
6-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]-5-(2-carboxyethyl)-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)C(=O)C
InChI
InChI=1S/C30H28O10/c1-3-17-13-21(16(2)31)23(32)15-26(17)39-12-4-11-38-24-9-6-20-28(35)22-14-18(30(36)37)5-8-25(22)40-29(20)19(24)7-10-27(33)34/h5-6,8-9,13-15,32H,3-4,7,10-12H2,1-2H3,(H,33,34)(H,36,37)
InChIKey
HGMXXGVRUCAMMK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9893718
ChEBI ID
CHEMBL88337
TTD ID
D05HNB
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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

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Leukotriene B4 receptor 1 (LTB4R) DTT LTB4R 3.40E-01 0.21 0.53
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References

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