Details of the Drug

General Information of Drug (ID: DMDK86V)

Drug Name
UNC9994
Synonyms CHEMBL2165138; UNC9994; SCHEMBL248630; GTPL7652; URYZTMIOHYGTNJ-UHFFFAOYSA-N; BDBM50395577; 5-{3-[4-(2,3-dichlorophenyl)piperidin-1-yl]propoxy}-1,3-benzothiazole
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): 1 Molecular Weight (mw) 421.4
Logarithm of the Partition Coefficient (xlogp) 6.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C21H22Cl2N2OS
IUPAC Name
5-[3-[4-(2,3-dichlorophenyl)piperidin-1-yl]propoxy]-1,3-benzothiazole
Canonical SMILES
C1CN(CCC1C2=C(C(=CC=C2)Cl)Cl)CCCOC3=CC4=C(C=C3)SC=N4
InChI
InChI=1S/C21H22Cl2N2OS/c22-18-4-1-3-17(21(18)23)15-7-10-25(11-8-15)9-2-12-26-16-5-6-20-19(13-16)24-14-27-20/h1,3-6,13-15H,2,7-12H2
InChIKey
URYZTMIOHYGTNJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
56599142
TTD ID
D0Q2MX

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 Agonist [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 Discovery of beta-arrestin-biased dopamine D2 ligands for probing signal transduction pathways essential for antipsychotic efficacy. Proc Natl Acad Sci U S A. 2011 Nov 8;108(45):18488-93.