Details of the Drug

General Information of Drug (ID: DM03FHA)

Drug Name
LY293111
Synonyms
Etalocib; LY293111; 161172-51-6; UNII-THY6RIW44R; LY 293111; THY6RIW44R; CHEMBL329123; LY-193111; 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid; VML295; Etalocib [USAN:INN]; Etalocib (USAN); GTPL2948; SCHEMBL1649516; CTK8E7596; C33H33FO6; VML 295; DTXSID70167073; YFIZRWPXUYFCSN-UHFFFAOYSA-N; MolPort-009-019-411; ZINC3930629; AC1L4328; PDSP2_001221; BDBM50029450; PDSP1_001237; 1758AH; DB12850; RT-013626; D04074; L001468; J-009797; Benzoic acid, 2-(3-(3-((5-ethyl-4'-fluoro-2-hydroxy(1,1'-bipheny
Indication
Disease Entry ICD 11 Status REF
Pancreatic cancer 2C10 Discontinued in Phase 2 [1]
Therapeutic Class
Anticancer Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 544.6
Logarithm of the Partition Coefficient (xlogp) 8.5
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C33H33FO6
IUPAC Name
2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid
Canonical SMILES
CCCC1=C(C=CC=C1OC2=CC=CC=C2C(=O)O)OCCCOC3=CC(=C(C=C3CC)C4=CC=C(C=C4)F)O
InChI
InChI=1S/C33H33FO6/c1-3-9-25-29(12-7-13-30(25)40-31-11-6-5-10-26(31)33(36)37)38-18-8-19-39-32-21-28(35)27(20-22(32)4-2)23-14-16-24(34)17-15-23/h5-7,10-17,20-21,35H,3-4,8-9,18-19H2,1-2H3,(H,36,37)
InChIKey
YFIZRWPXUYFCSN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
177941
ChEBI ID
CHEMBL329123
CAS Number
161172-51-6
UNII
THY6RIW44R
DrugBank ID
DB12850
TTD ID
D00GNK
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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 Antagonist [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cyclin-dependent kinase inhibitor 1B (CDKN1B) OTNY5LLZ CDN1B_HUMAN Gene/Protein Processing [3]
E3 ubiquitin-protein ligase XIAP OT24GP9B XIAP_HUMAN Protein Interaction/Cellular Processes [3]
Mitogen-activated protein kinase 1 (MAPK1) OTH85PI5 MK01_HUMAN Post-Translational Modifications [3]
Mitogen-activated protein kinase 3 (MAPK3) OTCYKGKO MK03_HUMAN Post-Translational Modifications [3]
Mitogen-activated protein kinase 8 (MAPK8) OTEREYS5 MK08_HUMAN Gene/Protein Processing [3]
Mitogen-activated protein kinase 9 (MAPK9) OTCEVJ9E MK09_HUMAN Gene/Protein Processing [3]
Poly polymerase 1 (PARP1) OT310QSG PARP1_HUMAN Protein Interaction/Cellular Processes [3]
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Molecular Expression Atlas of This Drug

The Studied Disease Pancreatic cancer
ICD Disease Classification 2C10
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: 2948).
2 The Role of PPARgamma Receptors and Leukotriene B(4) Receptors in Mediating the Effects of LY293111 in Pancreatic Cancer. PPAR Res. 2008;2008:827096.
3 Leukotriene B4 receptor inhibitor LY293111 induces cell cycle arrest and apoptosis in human anaplastic large-cell lymphoma cells via JNK phosphorylation. Leukemia. 2005 Nov;19(11):1977-84. doi: 10.1038/sj.leu.2403929.