Details of the Drug

General Information of Drug (ID: DMW8ORN)

• Drug Name: DR-4004
• Synonyms: compound 7 [PMID 10052959]

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); 386.5
  Logarithm of the Partition Coefficient (xlogp); 4.5
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C26H30N2O
  IUPAC Name: 2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
  Canonical SMILES: C1CC2=C3C(=CC=C2)NC(=O)C3(C1)CCCCN4CCC(=CC4)C5=CC=CC=C5
  InChI: InChI=1S/C26H30N2O/c29-25-26(16-7-11-22-10-6-12-23(27-25)24(22)26)15-4-5-17-28-18-13-21(14-19-28)20-8-2-1-3-9-20/h1-3,6,8-10,12-13H,4-5,7,11,14-19H2,(H,27,29)
  InChIKey: JBQOYPLKTTXLSQ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9843179
  CAS Number: 201608-41-5
  TTD ID: D01KVG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 7 receptor (HTR7)	TTO9X1H	5HT7R_HUMAN	Antagonist	[2]

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 7 receptor (HTR7)	DTT	HTR7	9.79E-01	-0.08	-0.32

References

• [1] Tetrahydrobenzindoles: selective antagonists of the 5-HT7 receptor. J Med Chem. 1999 Feb 25;42(4):533-5.
• [2] Higher-end serotonin receptors: 5-HT(5), 5-HT(6), and 5-HT(7). J Med Chem. 2003 Jul 3;46(14):2795-812.