Details of the Drug

General Information of Drug (ID: DMBWAIE)

Drug Name

[3H]dimethyl-W84

Synonyms

Dimethyl-W84; dimethyl-W84; 6-[dimethyl-[3-(4-methyl-1,3-dioxoisoindol-2-yl)propyl]azaniumyl]hexyl-dimethyl-[3-(4-methyl-1,3-dioxoisoindol-2-yl)propyl]azanium; Dimethyl-W-84; GTPL364

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): 2

Molecular Weight (mw)

576.8

Logarithm of the Partition Coefficient (xlogp)

4.6

Rotatable Bond Count (rotbonds)

15

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C34H48N4O4+2
IUPAC Name: 6-[dimethyl-[3-(4-methyl-1,3-dioxoisoindol-2-yl)propyl]azaniumyl]hexyl-dimethyl-[3-(4-methyl-1,3-dioxoisoindol-2-yl)propyl]azanium
Canonical SMILES: CC1=C2C(=CC=C1)C(=O)N(C2=O)CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN3C(=O)C4=CC=CC(=C4C3=O)C
InChI: InChI=1S/C34H48N4O4/c1-25-15-11-17-27-29(25)33(41)35(31(27)39)19-13-23-37(3,4)21-9-7-8-10-22-38(5,6)24-14-20-36-32(40)28-18-12-16-26(2)30(28)34(36)42/h11-12,15-18H,7-10,13-14,19-24H2,1-6H3/q+2
InChIKey: HMXRJKOINNJHNS-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10350027
TTD ID: D02DPM

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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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Muscarinic acetylcholine receptor M2 (CHRM2)	OTUMZ2WR	ACM2_HUMAN	Drug Response	[3]
Muscarinic acetylcholine receptor M5 (CHRM5)	OTNQRQGG	ACM5_HUMAN	Drug Response	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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: 364).
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.
3	Allosteric interactions with muscarinic acetylcholine receptors: complex role of the conserved tryptophan M2422Trp in a critical cluster of amino acids for baseline affinity, subtype selectivity, and cooperativity. Mol Pharmacol. 2006 Jul;70(1):181-93. doi: 10.1124/mol.106.023481. Epub 2006 Apr 26.