Details of the Drug

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]
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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

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]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Prostaglandin reductase 1 (PTGR1)	OTMAR351	PTGR1_HUMAN	Regulation of Drug Effects	[3]

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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.