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
CAS Number
148291-65-0
TTD ID
D0OP7B

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.