Details of the Drug

General Information of Drug (ID: DMKF3U6)

Drug Name
(4-Quinolin-2-ylpiperazin-1-yl)acetic Acid
Synonyms CHEMBL468498; AC1LEONH; (4-Quinolin-2-ylpiperazin-1-yl)acetic Acid; SCHEMBL13780710; A3329/0141355; BDBM50258497; AKOS009544966; 2-(4-quinolin-2-ylpiperazin-1-yl)acetic acid
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) 271.31
Logarithm of the Partition Coefficient (xlogp) -0.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C15H17N3O2
IUPAC Name
2-(4-quinolin-2-ylpiperazin-1-yl)acetic acid
Canonical SMILES
C1CN(CCN1CC(=O)O)C2=NC3=CC=CC=C3C=C2
InChI
InChI=1S/C15H17N3O2/c19-15(20)11-17-7-9-18(10-8-17)14-6-5-12-3-1-2-4-13(12)16-14/h1-6H,7-11H2,(H,19,20)
InChIKey
HCRXUFYSLPXCDW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
715494
TTD ID
D0G3MD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 3A receptor (HTR3A) TTPC4TU 5HT3A_HUMAN Inhibitor [1]
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 Specific targeting of peripheral serotonin 5-HT(3) receptors. Synthesis, biological investigation, and structure-activity relationships. J Med Chem. 2009 Jun 11;52(11):3548-62.