Details of the Drug

General Information of Drug (ID: DMRK4IE)

• Drug Name: Aryl piperazine derivative 15
• Synonyms: PMID30124346-Compound-33TABLE3
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 502.6
  Logarithm of the Partition Coefficient (xlogp); 4.5
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C31H30N6O
  IUPAC Name: 3-[4-[4-[4-(5-oxo-1,6-naphthyridin-6-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
  Canonical SMILES: C1CN(CCN1CCCCC2=CNC3=C2C=C(C=C3)C#N)C4=CC=C(C=C4)N5C=CC6=C(C5=O)C=CC=N6
  InChI: InChI=1S/C31H30N6O/c32-21-23-6-11-29-28(20-23)24(22-34-29)4-1-2-14-35-16-18-36(19-17-35)25-7-9-26(10-8-25)37-15-12-30-27(31(37)38)5-3-13-33-30/h3,5-13,15,20,22,34H,1-2,4,14,16-19H2
  InChIKey: FGYLPIJGSRWQAL-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 118190855
  TTD ID: D0T7HK

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 1 receptor (5HT1R)	TTWT5K7	NOUNIPROTAC	Agonist	[1]
5-HT 1A receptor (HTR1A)	TTSQIFT	5HT1A_HUMAN	Agonist	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
5-HT 1A receptor (HTR1A)	DTT	HTR1A	7.49E-01	-0.02	-0.06
5-HT 1A receptor (HTR1A)	DTT	HTR1A	3.45E-01	-0.02	-0.14

References

• [1] 5-HT1A receptor ligands and their therapeutic applications: review of new patents.Expert Opin Ther Pat. 2018 Sep;28(9):679-689.