Details of the Drug

General Information of Drug (ID: DMVO9WM)

Drug Name

DG041

Synonyms

DTSI; D-000151746; DG-041

Indication

Disease Entry	ICD 11	Status	REF
Peripheral vascular disease	BD4Z	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

592.3

Logarithm of the Partition Coefficient (xlogp)

7.8

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C23H15Cl4FN2O3S2
IUPAC Name: (E)-3-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide
Canonical SMILES: CC1=CN(C2=C(C=C(C=C12)F)/C=C/C(=O)NS(=O)(=O)C3=CC(=C(S3)Cl)Cl)CC4=C(C=C(C=C4)Cl)Cl
InChI: InChI=1S/C23H15Cl4FN2O3S2/c1-12-10-30(11-14-2-4-15(24)7-18(14)25)22-13(6-16(28)8-17(12)22)3-5-20(31)29-35(32,33)21-9-19(26)23(27)34-21/h2-10H,11H2,1H3,(H,29,31)/b5-3+
InChIKey: BFBTVZNKWXWKNZ-HWKANZROSA-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 EP3 (PTGER3)	TTPNGDE	PE2R3_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Peripheral vascular disease

ICD Disease Classification

BD4Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Prostaglandin E2 receptor EP3 (PTGER3)	DTT	PTGER3	4.36E-01	7.51E-03	0.03

Molecular Expression Atlas (MEA)

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: 5822).
2	BAY x 1005 attenuates atherosclerosis in apoE/LDLR - double knockout mice. J Physiol Pharmacol. 2007 Sep;58(3):583-8.