Details of the Drug

General Information of Drug (ID: DML6HSE)

Drug Name
2-(piperazin-1-yl)-5,6,7,8-tetrahydroquinoline
Synonyms 2-(piperazin-1-yl)-5,6,7,8-tetrahydroquinoline; CHEMBL593547; 1207671-23-5; ZINC45354604; BDBM50304820; AKOS023594147
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) 217.31
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C13H19N3
IUPAC Name
2-piperazin-1-yl-5,6,7,8-tetrahydroquinoline
Canonical SMILES
C1CCC2=C(C1)C=CC(=N2)N3CCNCC3
InChI
InChI=1S/C13H19N3/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16/h5-6,14H,1-4,7-10H2
InChIKey
OHJFBSROVXQKFQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46228433
TTD ID
D0A6LB

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 2A receptor (HTR2A) TTJQOD7 5HT2A_HUMAN Inhibitor [1]
5-HT 2C receptor (HTR2C) TTWJBZ5 5HT2C_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
5-HT 2C receptor (HTR2C) DTT HTR2C 1.02E-02 -0.45 -0.37
5-HT 2C receptor (HTR2C) DTT HTR2C 2.27E-01 0.27 0.6
5-HT 2A receptor (HTR2A) DTT HTR2A 1.68E-01 -0.3 -0.14
5-HT 2A receptor (HTR2A) DTT HTR2A 5.59E-01 0.15 0.21
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Design and synthesis of orally-active and selective azaindane 5HT2c agonist for the treatment of obesity. Bioorg Med Chem Lett. 2010 Jan 1;20(1):266-71.