Details of the Drug

General Information of Drug (ID: DMWB7DO)

Drug Name
LY-223982
Synonyms CGS-23131; LY-223980; LY-255253; SKF-107324
Indication
Disease Entry ICD 11 Status REF
Asthma CA23 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 502.6
Logarithm of the Partition Coefficient (xlogp) 5.8
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C30H30O7
IUPAC Name
3-[3-(2-carboxyethyl)-4-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]benzoyl]benzoic acid
Canonical SMILES
COC1=CC=C(C=C1)/C=C/CCCCOC2=C(C=C(C=C2)C(=O)C3=CC(=CC=C3)C(=O)O)CCC(=O)O
InChI
InChI=1S/C30H30O7/c1-36-26-14-10-21(11-15-26)7-4-2-3-5-18-37-27-16-12-24(19-22(27)13-17-28(31)32)29(33)23-8-6-9-25(20-23)30(34)35/h4,6-12,14-16,19-20H,2-3,5,13,17-18H2,1H3,(H,31,32)(H,34,35)/b7-4+
InChIKey
SYZSSLLFRVDRHL-QPJJXVBHSA-N
Cross-matching ID
PubChem CID
6444688
CAS Number
117423-74-2
TTD ID
D0U9JL

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 [2]
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 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3415).
2 Specific inhibition of leukotriene B4-induced neutrophil activation by LY223982. J Pharmacol Exp Ther. 1992 Dec;263(3):1009-14.