Details of the Drug

General Information of Drug (ID: DMZFVGC)

Drug Name

PGH2

Synonyms

Prostaglandin h2; prostaglandin h2; 9,11-Epoxymethano-pgh2; Endoperoxide H2; Prostaglandin R2; 42935-17-1; UNII-J670X3LRU2; prostaglandin-H2; J670X3LRU2; CHEBI:15554; 9S,11R-epidioxy-15S-hydroxy-5Z,13E-prostadienoic acid; (15S)Hydroxy-9alpha,11alpha-(epoxymethano)prosta-5,13-dienoic acid; 15-Hydroxy-9alpha,11alpha-peroxidoprosta-5,13-dienoic acid; (5Z,13E,15S)-9alpha,11alpha-epidioxy-15-hydroxyprosta-5,13-dienoate; (5Z,13E)-(15S)-9alpha,11alpha-Epidioxy-15-hydroxyprosta-5,13-dienoate; prostaglandin H2; U46609

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

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

352.5

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C20H32O5
IUPAC Name: (Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)OO2)O
InChI: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1
InChIKey: YIBNHAJFJUQSRA-YNNPMVKQSA-N

Cross-matching ID

PubChem CID: 445049
ChEBI ID: CHEBI:15554
CAS Number: 42935-17-1
TTD ID: D03BNO

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Thromboxane A2 receptor (TBXA2R)	TT2O84V	TA2R_HUMAN	Agonist	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Glutathione S-transferase Mu 2 (GSTM2)	OTG4WT05	GSTM2_HUMAN	Regulation of Drug Effects	[3]
Glutathione S-transferase Mu 3 (GSTM3)	OTLA2WJT	GSTM3_HUMAN	Regulation of Drug Effects	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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
Thromboxane A2 receptor (TBXA2R)	DTT	TBXA2R	2.78E-04	-0.11	-0.31

Molecular Expression Atlas (MEA)

MEA Detail

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: 4483).
2	Effects of KW-3635, a novel dibenzoxepin derivative of a selective thromboxane A2 antagonist, on human, guinea pig and rat platelets. Jpn J Pharmacol. 1992 Jul;59(3):357-64.
3	Identification of mu-class glutathione transferases M2-2 and M3-3 as cytosolic prostaglandin E synthases in the human brain. Neurochem Res. 2000 May;25(5):733-8. doi: 10.1023/a:1007579507804.