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
ChEBI ID
CHEMBL593547
TTD ID
D0A6LB
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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]
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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
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
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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.