Details of the Drug

General Information of Drug (ID: DMXLWOK)

Drug Name

11-deoxy-PGE2

Synonyms

11-deoxy-PGE2; 11-deoxy Prostaglandin E2; 9-oxo-15S-hydroxy-5Z,13E-prostadienoic acid; (Z)-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid; 11-Deoxyprostaglandin E2; 35536-53-9; LMFA03010061; AC1NR1FV; 11-deoxy-Prostaglandin E2; SCHEMBL9247000; GTPL1945; MolPort-039-138-850; HMS3648H09; ZINC27640133; 1151AH; SR-01000946427

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)

336.5

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C20H32O4
IUPAC Name: (Z)-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1C/C=C\\CCCC(=O)O)O
InChI: InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,16-18,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1
InChIKey: CTHZICXYLKQMKI-FOSBLDSVSA-N

Cross-matching ID

PubChem CID: 5283062
ChEBI ID: CHEBI:165301
CAS Number: 35536-53-9
TTD ID: D01WXZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin E2 receptor EP4 (PTGER4)	TT79WV3	PE2R4_HUMAN	Agonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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 E2 receptor EP4 (PTGER4)	DTT	PTGER4	5.27E-01	-0.05	-0.1

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: 1945).
2	Molecular cloning and characterization of the four rat prostaglandin E2 prostanoid receptor subtypes. Eur J Pharmacol. 1997 Dec 11;340(2-3):227-41.