Details of the Drug

General Information of Drug (ID: DMUEB4P)

Drug Name
LY-210073
Synonyms
LY210073; LY-210073; 148291-65-0; CHEMBL49210; LY 210073; SCHEMBL9148299; AC1O515S; BDBM50045092; HY-U00263; AKOS030562935; CS-7479; L005236; 5-(2-carboxyethyl)-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-9-oxoxanthene-2-carboxylic acid; 7-Carboxy-3-[[(E)-6-(4-methoxyphenyl)-5-hexenyl]oxy]-9-oxo-9H-xanthene-4-propanoic acid; (E)-7-Carboxy-3-((6-(4-methoxyphenyl)-5-hexenyl)oxy)-9-oxo-9H-xanthene-4-propanoic acid; 7-Carboxy-3-((6-(methoxyphenyl)-5(E)-hexenyl)oxy)-9-oxo-9H-xanthene-4-propanoic acid
Indication
Disease Entry ICD 11 Status REF
Asthma CA23 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 516.5
Logarithm of the Partition Coefficient (xlogp) 5.5
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C30H28O8
IUPAC Name
5-(2-carboxyethyl)-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-9-oxoxanthene-2-carboxylic acid
Canonical SMILES
COC1=CC=C(C=C1)/C=C/CCCCOC2=C(C3=C(C=C2)C(=O)C4=C(O3)C=CC(=C4)C(=O)O)CCC(=O)O
InChI
InChI=1S/C30H28O8/c1-36-21-10-7-19(8-11-21)6-4-2-3-5-17-37-25-15-12-23-28(33)24-18-20(30(34)35)9-14-26(24)38-29(23)22(25)13-16-27(31)32/h4,6-12,14-15,18H,2-3,5,13,16-17H2,1H3,(H,31,32)(H,34,35)/b6-4+
InChIKey
MTTBGOLFCYOWSV-GQCTYLIASA-N
Cross-matching ID
PubChem CID
6450158
ChEBI ID
CHEMBL49210
CAS Number
148291-65-0
TTD ID
D0OP7B
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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 Modulator [1]
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Molecular Expression Atlas of This Drug

The Studied Disease Asthma
ICD Disease Classification CA23
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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Design, synthesis, and pharmacological evaluation of potent xanthone dicarboxylic acid leukotriene B4 receptor antagonists. J Med Chem. 1993 Jun 11;36(12):1726-34.