Details of the Drug

General Information of Drug (ID: DM823CD)

Drug Name
2-(4-Diethylamino-but-2-ynyl)-isoindole-1,3-dione
Synonyms
CHEMBL176400; F2147-1072; 7351-91-9; 2-(4-Diethylamino-but-2-ynyl)-isoindole-1,3-dione; SCHEMBL14676513; MolPort-023-212-106; DEWGBLHKQDVWLX-UHFFFAOYSA-N; BDBM50291598; ZINC28090831; AKOS024627738; MCULE-2799628954; 2-(4-(diethylamino)but-2-yn-1-yl)isoindoline-1,3-dione
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 270.33
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H18N2O2
IUPAC Name
2-[4-(diethylamino)but-2-ynyl]isoindole-1,3-dione
Canonical SMILES
CCN(CC)CC#CCN1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C16H18N2O2/c1-3-17(4-2)11-7-8-12-18-15(19)13-9-5-6-10-14(13)16(18)20/h5-6,9-10H,3-4,11-12H2,1-2H3
InChIKey
DEWGBLHKQDVWLX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44385509
TTD ID
D04AAV

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Muscarinic acetylcholine receptor M1 (CHRM1) TTZ9SOR ACM1_HUMAN Inhibitor [1]
Muscarinic acetylcholine receptor M2 (CHRM2) TTYEG6Q ACM2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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 M1 (CHRM1) DTT CHRM1 5.59E-01 0.19 0.41
Muscarinic acetylcholine receptor M2 (CHRM2) DTT CHRM2 5.59E-01 0.19 0.41
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Design of dual acting anticonvulsant-antimuscarinic succinimide and hydantoin derivatives, Bioorg. Med. Chem. Lett. 7(8):979-984 (1997).