Details of the Drug

General Information of Drug (ID: DMWU5PK)

Drug Name

WDuo3

Synonyms

1,1'-Trimethylenebis[4-(phthalimidylmethoxyiminomethyl)pyridinium]

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): 2

Molecular Weight (mw)

604.6

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C33H28N6O6+2
IUPAC Name: 2-[[(E)-[1-[3-[4-[(E)-(1,3-dioxoisoindol-2-yl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylideneamino]oxymethyl]isoindole-1,3-dione
Canonical SMILES: C1=CC=C2C(=O)N(C(=O)C2=C1)CO/N=C/C3=CC=[N+](C=C3)CCC[N+]4=CC=C(C=C4)/C=N/OCN5C(=O)C6=CC=CC=C6C5=O
InChI: InChI=1S/C33H28N6O6/c40-30-26-6-1-2-7-27(26)31(41)38(30)22-44-34-20-24-10-16-36(17-11-24)14-5-15-37-18-12-25(13-19-37)21-35-45-23-39-32(42)28-8-3-4-9-29(28)33(39)43/h1-4,6-13,16-21H,5,14-15,22-23H2/q+2/b34-20+,35-21+
InChIKey: OLTRDACQFPTOSK-VQGAUUQYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Muscarinic acetylcholine receptor (CHRM)	TTOXS3C	NOUNIPROTAC	Modulator (allosteric modulator)	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction 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: 363).
2	Interactions of orthosteric and allosteric ligands with [3H]dimethyl-W84 at the common allosteric site of muscarinic M2 receptors. Mol Pharmacol. 2003 Jul;64(1):180-90.