Details of the Drug

General Information of Drug (ID: DMEP80C)

• Drug Name: 1-(piperazin-1-yl)isoquinoline
• Synonyms: 1-(piperazin-1-yl)isoquinoline; 126653-00-7; 1-Piperazine-1-yl-isoquinoline; 1-Piperazin-1-yl-isoquinoline; 1-(1-isoquinolinyl)piperazine; 1-(1-piperazinyl)isoquinoline; CHEMBL595552; Isoquinoline,1-(1-piperazinyl)-; Isoquinoline, 1-(1-piperazinyl)-; W-205253; 1-[1-Piperazinyl]isoquinoline; PubChem8306; ACMC-209ymu; piperazinohydroisoquinoline; 1-piperazin-1-ylisoquinoline; 1-Pyperazin-1-yl-isoquinoline; SCHEMBL2076366; TPC-A003; 1-(Isoquinolin-1-yl)piperazine; CTK4B5291; KS-00000JYY; IDFYLSABDUMICK-UHFFFAOYSA-N

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 213.28
  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: C13H15N3
  IUPAC Name: 1-piperazin-1-ylisoquinoline
  Canonical SMILES: C1CN(CCN1)C2=NC=CC3=CC=CC=C32
  InChI: InChI=1S/C13H15N3/c1-2-4-12-11(3-1)5-6-15-13(12)16-9-7-14-8-10-16/h1-6,14H,7-10H2
  InChIKey: IDFYLSABDUMICK-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 15887436
  TTD ID: D0KV4G

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 2C receptor (HTR2C)	TTWJBZ5	5HT2C_HUMAN	Inhibitor	[1]

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

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.