Details of the Drug

General Information of Drug (ID: DMFG2S5)

• Drug Name: 2-(2-chlorophenyl)-2-morpholinoethanamine
• Synonyms: 866782-01-6; 2-(2-Chlorophenyl)-2-morpholin-4-ylethylamine; 2-(2-chlorophenyl)-2-(morpholin-4-yl)ethan-1-amine; 2-(2-chlorophenyl)-2-morpholinoethanamine; CHEMBL382382; 4-Morpholineethanamine,b-(2-chlorophenyl)-; 2-(2-chlorophenyl)-2-morpholin-4-ylethanamine; 2-(2-Chlorophenyl)-2-morpholinoethylamine; 2-(2-Chlorophenyl)-2-(morpholin-4-yl)ethylamine; beta-phenethylamine 6; AC1MZFUY; AC1Q53NI; SCHEMBL8276869; CTK5F7083; BDBM11556; DCA-S02-0; DTXSID90397254; MolPort-001-760-150; KS-000029ZH; 4759AH; SBB073200; AR3509

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); 240.73
  Logarithm of the Partition Coefficient (xlogp); 1.1
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C12H17ClN2O
  IUPAC Name: 2-(2-chlorophenyl)-2-morpholin-4-ylethanamine
  Canonical SMILES: C1COCCN1C(CN)C2=CC=CC=C2Cl
  InChI: InChI=1S/C12H17ClN2O/c13-11-4-2-1-3-10(11)12(9-14)15-5-7-16-8-6-15/h1-4,12H,5-9,14H2
  InChIKey: OJHPTRVTZGOWAO-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 3847395
  CAS Number: 866782-01-6
  TTD ID: D02WBC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dipeptidyl peptidase 4 (DPP-4)	TTDIGC1	DPP4_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
Dipeptidyl peptidase 4 (DPP-4)	DTT	DPP4	9.54E-01	-0.27	-1.85

References

• [1] In silico fragment-based discovery of DPP-IV S1 pocket binders. Bioorg Med Chem Lett. 2006 Mar 1;16(5):1405-9.