Details of the Drug

General Information of Drug (ID: DMPXC9L)

Drug Name
RO5101576
Synonyms Ro 5101576
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 630.7
Logarithm of the Partition Coefficient (xlogp) 8
Rotatable Bond Count (rotbonds) 18
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C36H38O8S
IUPAC Name
4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-ylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
Canonical SMILES
C1OC2=C(O1)C=C(C=C2)C3=CC(=CC(=C3)OCCCCCCC4=C(C(=CC=C4)OCCCC(=O)O)CCC(=O)O)C5=CSC=C5
InChI
InChI=1S/C36H38O8S/c37-35(38)10-6-17-42-32-9-5-8-25(31(32)12-14-36(39)40)7-3-1-2-4-16-41-30-20-28(19-29(21-30)27-15-18-45-23-27)26-11-13-33-34(22-26)44-24-43-33/h5,8-9,11,13,15,18-23H,1-4,6-7,10,12,14,16-17,24H2,(H,37,38)(H,39,40)
InChIKey
SRPFDFNVILUDAI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25192022
TTD ID
D0V3ZG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Leukotriene B4 receptor 2 (LTB4R2) TTVJX54 LT4R2_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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 2 (LTB4R2) DTT LTB4R2 1.26E-01 0.04 0.15
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: 6158).
2 Effects of LTB4 receptor antagonism on pulmonary inflammation in rodents and non-human primates. Prostaglandins Other Lipid Mediat. 2010 Jun;92(1-4):33-43.