Details of the Drug

General Information of Drug (ID: DMXSTF2)

Drug Name
UNC0006
Synonyms CHEMBL2165126; UNC0006; SCHEMBL253164; GTPL7651; NGCKUAWDNUFNBB-UHFFFAOYSA-N; BDBM50395587; 7-(4-(4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl)butoxy)-3,4-dihydroquinolin-2(1H)-one
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) 462.4
Logarithm of the Partition Coefficient (xlogp) 5
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C24H29Cl2N3O2
IUPAC Name
7-[4-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
Canonical SMILES
C1CN(CCN(C1)C2=C(C(=CC=C2)Cl)Cl)CCCCOC3=CC4=C(CCC(=O)N4)C=C3
InChI
InChI=1S/C24H29Cl2N3O2/c25-20-5-3-6-22(24(20)26)29-13-4-12-28(14-15-29)11-1-2-16-31-19-9-7-18-8-10-23(30)27-21(18)17-19/h3,5-7,9,17H,1-2,4,8,10-16H2,(H,27,30)
InChIKey
NGCKUAWDNUFNBB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
56597938
ChEBI ID
CHEMBL2165126
TTD ID
D0E3AL
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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]
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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
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.