Details of the Drug

General Information of Drug (ID: DMY8NEL)

• Drug Name: Aryl piperazine derivative 14
• Synonyms: PMID30124346-Compound-31TABLE3
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 501.6
  Logarithm of the Partition Coefficient (xlogp); 5.5
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C32H31N5O
  IUPAC Name: 3-[4-[4-[4-(1-oxoisoquinolin-2-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=CC=CC=C6C5=O
  InChI: InChI=1S/C32H31N5O/c33-22-24-8-13-31-30(21-24)26(23-34-31)6-3-4-15-35-17-19-36(20-18-35)27-9-11-28(12-10-27)37-16-14-25-5-1-2-7-29(25)32(37)38/h1-2,5,7-14,16,21,23,34H,3-4,6,15,17-20H2
  InChIKey: AMDZNENPETWKSQ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 118190937
  TTD ID: D0M9LM

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.