Details of the Drug

General Information of Drug (ID: DM13FX4)

Drug Name

U46619

Synonyms

(Z)-7-[(1S,4R,5R,6S)-5-[(E,3S)-3-Hydroxyoct-1-enyl]-3-oxabicyclo[221]heptan-6-yl]hept-5-enoic acid; U 46619; MLS000028857; CHEMBL521784; U-46619; 56985-40-1; SMR000058897; (5Z)-7-[(1R,4S,5S,6R)-6-[(1E,3S)-3-Hydroxy-1-octenyl]-2-oxabicyclo[221]hept-5-yl]-5-heptenoic acid; 9a,11a-Methanoepoxy-15-hydroxyprosta-5,13-dienoic acid; 9,11-Methanoepoxy PGH2; 11alpha,9alpha-epoxymethano-PGH2; 9alpha-PGM; (Z)-7-[(1S,4R,5R,6S)-5-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxabicyclo[221]heptan-6-yl]hept-5-enoic acid; 9alpha,11alpha-Methanoepoxy-PGF2alpha; Opera_ID_380; [3H]U46619; 9,11-Dideoxy-9alpha,11alpha-methanoepoxy PGF2alpha; U 46619

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)

350.5

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C21H34O4
IUPAC Name: (Z)-7-[(1R,4S,5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[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)CO2)O
InChI: InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16-,17+,18+,19-,20-/m1/s1
InChIKey: LQANGKSBLPMBTJ-BRSNVKEHSA-N

Cross-matching ID

PubChem CID: 5311493
CAS Number: 56985-40-1
TTD ID: D03PLH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostacyclin receptor (PTGIR)	TTOFYT1	PI2R_HUMAN	Agonist	[2]
Prostaglandin D2 receptor (PTGDR)	TTNVEIR	PD2R_HUMAN	Agonist	[2]
Prostaglandin D2 receptor 2 (PTGDR2)	TTQDMX5	PD2R2_HUMAN	Agonist	[3]
Prostaglandin E2 receptor EP1 (PTGER1)	TTG1QMU	PE2R1_HUMAN	Agonist	[4]
Prostaglandin E2 receptor EP2 (PTGER2)	TT1ZAVI	PE2R2_HUMAN	Agonist	[4]
Prostaglandin E2 receptor EP3 (PTGER3)	TTPNGDE	PE2R3_HUMAN	Agonist	[2]
Prostaglandin E2 receptor EP4 (PTGER4)	TT79WV3	PE2R4_HUMAN	Agonist	[4]
Prostaglandin F2-alpha receptor (PTGFR)	TTT2ZAR	PF2R_HUMAN	Agonist	[2]
Thromboxane A2 receptor (TBXA2R)	TT2O84V	TA2R_HUMAN	Agonist	[2]

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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
Prostaglandin F2-alpha receptor (PTGFR)	DTT	PTGFR	8.25E-02	-0.05	-0.14

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: 1974).
2	The utilization of recombinant prostanoid receptors to determine the affinities and selectivities of prostaglandins and related analogs. Biochim Biophys Acta. 2000 Jan 17;1483(2):285-93.
3	Molecular pharmacology of the human prostaglandin D2 receptor, CRTH2. Br J Pharmacol. 2002 Dec;137(8):1163-72.
4	Molecular cloning and characterization of the four rat prostaglandin E2 prostanoid receptor subtypes. Eur J Pharmacol. 1997 Dec 11;340(2-3):227-41.