Details of the Drug

General Information of Drug (ID: DMA632U)

Drug Name
ATLa2
Synonyms ATL analog [15-epi-16-(para-fluoro)-phenoxy-LXA4]
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): 1 Molecular Weight (mw) 404.5
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C23H29FO5
IUPAC Name
(5S,6R,7E,9E,11Z,13E,15S)-16-(4-fluorophenoxy)-5,6-dihydroxy-15-methylhexadeca-7,9,11,13-tetraenoic acid
Canonical SMILES
C[C@H](COC1=CC=C(C=C1)F)/C=C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)O
InChI
InChI=1S/C23H29FO5/c1-18(17-29-20-15-13-19(24)14-16-20)9-6-4-2-3-5-7-10-21(25)22(26)11-8-12-23(27)28/h2-7,9-10,13-16,18,21-22,25-26H,8,11-12,17H2,1H3,(H,27,28)/b4-2-,5-3+,9-6+,10-7+/t18-,21+,22-/m0/s1
InChIKey
SGFIFYSIHRWSCE-LLXPRBAESA-N
Cross-matching ID
PubChem CID
73755048
TTD ID
D0H1EB

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
FMLP-related receptor I (FPR2) TTOJ1NF FPR2_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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: 3383).
2 Novel 3-oxa lipoxin A4 analogues with enhanced chemical and metabolic stability have anti-inflammatory activity in vivo. J Med Chem. 2004 Apr 8;47(8):2157-65.