Details of the Drug

General Information of Drug (ID: DMUKPO3)

Drug Name

Duo3

Synonyms

DUO3

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): 3

Molecular Weight (mw)

604.3

Logarithm of the Partition Coefficient (xlogp)

7.6

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C29H26Cl4N4O2+2
IUPAC Name: (Z)-N-[(2,6-dichlorophenyl)methoxy]-1-[1-[3-[4-[(Z)-(2,6-dichlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methanimine
Canonical SMILES: C1=CC(=C(C(=C1)Cl)CO/N=C\\C2=CC=[N+](C=C2)CCC[N+]3=CC=C(C=C3)/C=N\\OCC4=C(C=CC=C4Cl)Cl)Cl
InChI: InChI=1S/C29H26Cl4N4O2/c30-26-4-1-5-27(31)24(26)20-38-34-18-22-8-14-36(15-9-22)12-3-13-37-16-10-23(11-17-37)19-35-39-21-25-28(32)6-2-7-29(25)33/h1-2,4-11,14-19H,3,12-13,20-21H2/q+2/b34-18-,35-19-
InChIKey: RAHLDBGBLYIYDN-OQWDZDEYSA-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: 7635).
2	Atypical muscarinic allosteric modulation: cooperativity between modulators and their atypical binding topology in muscarinic M2 and M2/M5 chimeric... Mol Pharmacol. 2005 Dec;68(6):1597-610.