Details of the Drug

General Information of Drug (ID: DM63XHT)

• Drug Name: Aryl piperazine derivative 16
• Synonyms: PMID30124346-Compound-34TABLE3
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 488.6
  Logarithm of the Partition Coefficient (xlogp); 4.1
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C30H28N6O
  IUPAC Name: 3-[3-[4-[4-(5-oxo-1,6-naphthyridin-6-yl)phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile
  Canonical SMILES: C1CN(CCN1CCCC2=CNC3=C2C=C(C=C3)C#N)C4=CC=C(C=C4)N5C=CC6=C(C5=O)C=CC=N6
  InChI: InChI=1S/C30H28N6O/c31-20-22-5-10-28-27(19-22)23(21-33-28)3-2-13-34-15-17-35(18-16-34)24-6-8-25(9-7-24)36-14-11-29-26(30(36)37)4-1-12-32-29/h1,4-12,14,19,21,33H,2-3,13,15-18H2
  InChIKey: QGUBOPJCHFVENQ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 118191039
  TTD ID: D0F9TY

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.