General Information of Drug (ID: DMUPWQT)

Drug Name
PGF1alpha
Synonyms U 18714; prostaglandin F1alpha
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) 356.5
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C20H36O5
IUPAC Name
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
Canonical SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CCCCCCC(=O)O)O)O)O
InChI
InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-,19+/m0/s1
InChIKey
DZUXGQBLFALXCR-CDIPTNKSSA-N
Cross-matching ID
PubChem CID
5280939
ChEBI ID
CHEBI:28852
CAS Number
745-62-0
TTD ID
D0JF0W
VARIDT ID
DR01480

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cation channel sperm-associated protein (CatSper) TTWOCZI NOUNIPROTAC Activator [2]
Cation channel sperm-associated protein 1 (CatSper1) TT5CISB CTSR1_HUMAN Activator [2]
Cation channel sperm-associated protein 2 (CatSper2) TTOEGC4 CTSR2_HUMAN Activator [2]
Cation channel sperm-associated protein 3 (CatSper3) TTP52ZV CTSR3_HUMAN Activator [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Prostaglandin reductase 1 (PTGR1) OTMAR351 PTGR1_HUMAN Regulation of Drug Effects [3]
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: 5412).
2 Progesterone activates the principal Ca2+ channel of human sperm. Nature. 2011 Mar 17;471(7338):387-91.
3 Human prostaglandin reductase 1 (PGR1): Substrate specificity, inhibitor analysis and site-directed mutagenesis. Chem Biol Interact. 2015 Jun 5;234:105-13.