Details of the Drug

General Information of Drug (ID: DMWXGLE)

Drug Name
7-(2-Dipropylamino-ethyl)-3H-benzothiazol-2-one
Synonyms CHEMBL418548; 7-(2-Dipropylamino-ethyl)-3H-benzothiazol-2-one; SCHEMBL10986865
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) 278.4
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C15H22N2OS
IUPAC Name
7-[2-(dipropylamino)ethyl]-3H-1,3-benzothiazol-2-one
Canonical SMILES
CCCN(CCC)CCC1=C2C(=CC=C1)NC(=O)S2
InChI
InChI=1S/C15H22N2OS/c1-3-9-17(10-4-2)11-8-12-6-5-7-13-14(12)19-15(18)16-13/h5-7H,3-4,8-11H2,1-2H3,(H,16,18)
InChIKey
ZAHKGALZXMOXJH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
13814264
TTD ID
D0VE4Z

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dopamine D2 receptor (D2R) TTEX248 DRD2_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
Dopamine D2 receptor (D2R) DTT DRD2 2.50E-02 -0.08 -0.49
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and evaluation of non-catechol D-1 and D-2 dopamine receptor agonists: benzimidazol-2-one, benzoxazol-2-one, and the highly potent benzot... J Med Chem. 1987 Jul;30(7):1166-76.