Details of the Drug

General Information of Drug (ID: DMQVOSU)

• Drug Name: 4-(1H-indol-4-yloxy)-1-(isopropylamino)butan-2-ol
• Synonyms: CHEMBL412022; 4-(1H-indol-4-yloxy)-1-(isopropylamino)butan-2-ol

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); 262.35
  Logarithm of the Partition Coefficient (xlogp); 2.1
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C15H22N2O2
  IUPAC Name: 4-(1H-indol-4-yloxy)-1-(propan-2-ylamino)butan-2-ol
  Canonical SMILES: CC(C)NCC(CCOC1=CC=CC2=C1C=CN2)O
  InChI: InChI=1S/C15H22N2O2/c1-11(2)17-10-12(18)7-9-19-15-5-3-4-14-13(15)6-8-16-14/h3-6,8,11-12,16-18H,7,9-10H2,1-2H3
  InChIKey: DJWOTJGQRBWXIN-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44433256
  TTD ID: D0K6XD

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 1A receptor (HTR1A)	TTSQIFT	5HT1A_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 1A receptor (HTR1A)	DTT	HTR1A	2.18E-01	-0.11	-0.51

References

• [1] Indoloxypropanolamine analogues as 5-HT(1A) receptor antagonists. Bioorg Med Chem Lett. 2007 Oct 15;17(20):5600-4.