Details of the Drug

General Information of Drug (ID: DMYBPGA)

Drug Name

8-aza-11-deoxyprostaglandin E1

Synonyms

CHEMBL42027; 8-aza-11-deoxyprostaglandin E1; BDBM50142481; 7-[(R)-2-((E)-(S)-3-Hydroxy-oct-1-enyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid

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)

339.5

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C19H33NO4
IUPAC Name: 7-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O)O
InChI: InChI=1S/C19H33NO4/c1-2-3-6-9-17(21)13-11-16-12-14-18(22)20(16)15-8-5-4-7-10-19(23)24/h11,13,16-17,21H,2-10,12,14-15H2,1H3,(H,23,24)/b13-11+/t16-,17-/m0/s1
InChIKey: XOPMUDZOEKPBQZ-NSNJOPQOSA-N

Cross-matching ID

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	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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)

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References

1	Lactams as EP4 prostanoid receptor agonists. 3. Discovery of N-ethylbenzoic acid 2-pyrrolidinones as subtype selective agents. J Med Chem. 2004 Dec 2;47(25):6124-7.