Details of the Drug

General Information of Drug (ID: DM5DAP3)

Drug Name
PGF2ALPHA-IE
Synonyms Prostaglandin F2alpha isopropyl ester; (5Z,9alpha,11alpha,13E,15S)-9,11,15-Trihydroxyprosta-5,13-dien-1-oic acid isopropyl ester
Indication
Disease Entry ICD 11 Status REF
Glaucoma/ocular hypertension 9C61 Phase 3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 396.6
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C23H40O5
IUPAC Name
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
Canonical SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)OC(C)C)O)O)O
InChI
InChI=1S/C23H40O5/c1-4-5-8-11-18(24)14-15-20-19(21(25)16-22(20)26)12-9-6-7-10-13-23(27)28-17(2)3/h6,9,14-15,17-22,24-26H,4-5,7-8,10-13,16H2,1-3H3/b9-6-,15-14+/t18-,19+,20+,21-,22+/m0/s1
InChIKey
FPABVZYYTCHNMK-YNRDDPJXSA-N
Cross-matching ID
PubChem CID
5283077
ChEBI ID
CHEMBL165336
CAS Number
53764-90-2
TTD ID
D00JRD

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 Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Glaucoma/ocular hypertension
ICD Disease Classification 9C61
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 The effect of prostaglandin F2 alpha-1-isopropylester (PGF2 alpha-IE) on uveoscleral outflow. Prog Clin Biol Res. 1989;312:429-36.
2 Role of nitric oxide in PGF2 alpha-induced ocular hyperemia. Exp Eye Res. 1994 Oct;59(4):401-7.