Details of the Drug

General Information of Drug (ID: DMRKE6W)

Drug Name
VU0255035
Synonyms
1135243-19-4; VU 0255035; N-(3-Oxo-3-(4-(pyridin-4-yl)piperazin-1-yl)propyl)benzo[c][1,2,5]thiadiazole-4-sulfonamide; VU0255035; CHEMBL1628667; N-[3-Oxo-3-[4-(4-pyridinyl)-1-piperazinyl]propyl]-2,1,3-benzothiadiazole-4-sulfonamide; SCHEMBL2730708; GTPL3274; CHEBI:93015; MolPort-023-276-911; BDBM50362367; ZINC43207362; AKOS024457774; AK163845; AX8294949; ST24048355; J-002979; BRD-K58033748-001-01-2
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 432.5
Logarithm of the Partition Coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C18H20N6O3S2
IUPAC Name
N-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide
Canonical SMILES
C1CN(CCN1C2=CC=NC=C2)C(=O)CCNS(=O)(=O)C3=CC=CC4=NSN=C43
InChI
InChI=1S/C18H20N6O3S2/c25-17(24-12-10-23(11-13-24)14-4-7-19-8-5-14)6-9-20-29(26,27)16-3-1-2-15-18(16)22-28-21-15/h1-5,7-8,20H,6,9-13H2
InChIKey
WXDHQWPQLKGANZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
24768606
ChEBI ID
CHEMBL1628667
TTD ID
D02UNX
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Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Muscarinic acetylcholine receptor (CHRM) TTOXS3C NOUNIPROTAC Antagonist [2]
Muscarinic acetylcholine receptor M3 (CHRM3) TTQ13Z5 ACM3_HUMAN Antagonist [2]
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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
Muscarinic acetylcholine receptor M3 (CHRM3) DTT CHRM3 4.61E-07 -0.59 -0.73
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: 3274).
2 A novel selective muscarinic acetylcholine receptor subtype 1 antagonist reduces seizures without impairing hippocampus-dependent learning. Mol Pharmacol. 2009 Aug;76(2):356-68.