Details of the Drug

General Information of Drug (ID: DM9FKSM)

• Drug Name: 4-(1H-indol-3-yl)-1-morpholinobutan-1-one
• Synonyms: CHEMBL395709; 4-(1H-indol-3-yl)-1-(morpholin-4-yl)butan-1-one; AC1LDAKL; 4-(1H-indol-3-yl)-1-morpholinobutan-1-one; Oprea1_287687; MLS000073378; SCHEMBL14882056; MolPort-001-888-170; ZINC280650; HMS2314G24; BDBM50207035; STK110153; AKOS000614077; MCULE-8725603794; SMR000013452; 313532-54-6; ST50900693; 4-indol-3-yl-1-morpholin-4-ylbutan-1-one; 4-(1H-indol-3-yl)-1-morpholin-4-ylbutan-1-one; SR-01000362492; 4-(1H-Indol-3-yl)-1-morpholin-4-yl-butan-1-one; SR-01000362492-1

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); 272.34
  Logarithm of the Partition Coefficient (xlogp); 1.9
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C16H20N2O2
  IUPAC Name: 4-(1H-indol-3-yl)-1-morpholin-4-ylbutan-1-one
  Canonical SMILES: C1COCCN1C(=O)CCCC2=CNC3=CC=CC=C32
  InChI: InChI=1S/C16H20N2O2/c19-16(18-8-10-20-11-9-18)7-3-4-13-12-17-15-6-2-1-5-14(13)15/h1-2,5-6,12,17H,3-4,7-11H2
  InChIKey: YFXYLXOHDNYDNC-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 645040
  TTD ID: D08NDV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Arachidonate 5-lipoxygenase (5-LOX)	TT2J34L	LOX5_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
Arachidonate 5-lipoxygenase (5-LOX)	DTT	ALOX5	4.15E-01	-0.06	-0.15

References

• [1] Indole derivatives as potent inhibitors of 5-lipoxygenase: design, synthesis, biological evaluation, and molecular modeling. Bioorg Med Chem Lett. 2007 May 1;17(9):2414-20.