Details of the Drug

General Information of Drug (ID: DM0JE4N)

Drug Name
AL12180
Synonyms 5,6-dihydro-4,5-didehydro-11-deoxy-11-oxa-16-(3-chlorophenoxy)-omega-tetranor-PGF2alpha; AL-12180
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) 410.9
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C21H27ClO6
IUPAC Name
(Z)-7-[(2R,3S,4R)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-hydroxyoxolan-3-yl]hept-4-enoic acid
Canonical SMILES
C1[C@@H]([C@@H]([C@H](O1)/C=C/[C@H](COC2=CC(=CC=C2)Cl)O)CC/C=C\\CCC(=O)O)O
InChI
InChI=1S/C21H27ClO6/c22-15-6-5-7-17(12-15)27-13-16(23)10-11-20-18(19(24)14-28-20)8-3-1-2-4-9-21(25)26/h1-2,5-7,10-12,16,18-20,23-24H,3-4,8-9,13-14H2,(H,25,26)/b2-1-,11-10+/t16-,18+,19+,20-/m1/s1
InChIKey
GLYAVTUPQOQHAD-MOBTWWNESA-N
Cross-matching ID
PubChem CID
59107184
CAS Number
748816-43-5
TTD ID
D0L4IV

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin F2-alpha receptor (PTGFR) TTT2ZAR PF2R_HUMAN Agonist [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
Prostaglandin F2-alpha receptor (PTGFR) DTT PTGFR 8.25E-02 -0.05 -0.14
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: 3386).
2 Preclinical pharmacology of AL-12182, a new ocular hypotensive 11-oxa prostaglandin analog. J Ocul Pharmacol Ther. 2006 Oct;22(5):291-309.