Details of the Drug

General Information of Drug (ID: DMOS864)

• Drug Name: (2-chloro-6-phenoxyphenyl)methanamine
• Synonyms: 2-Chloro-6-phenoxybenzylamine; 175136-89-7; (2-chloro-6-phenoxyphenyl)methanamine; CHEMBL203105; AC1MCRJE; rarechem al bw 1398; SCHEMBL112755; AC1Q53T0; 2-chloro-6-phenoxy-benzylamine; CTK4D5311; DTXSID20380412; SNTOZVXKDWQFEW-UHFFFAOYSA-N; MolPort-000-144-285; ZINC159665; ZX-AT024720; 2-aminomethyl-3-chlorodiphenylether; SBB098143; BDBM50178429; (6-chloro-2-phenoxyphenyl)methylamine; 2-chloro-6-phenoxybenzylamine, 95+%; AKOS009159323; Benzenemethanamine,2-chloro-6-phenoxy-; KB-68526; SC-40136; AJ-15516; ACM175136897; DB-030613

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); 233.69
  Logarithm of the Partition Coefficient (xlogp); 2.9
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C13H12ClNO
  IUPAC Name: (2-chloro-6-phenoxyphenyl)methanamine
  Canonical SMILES: C1=CC=C(C=C1)OC2=C(C(=CC=C2)Cl)CN
  InChI: InChI=1S/C13H12ClNO/c14-12-7-4-8-13(11(12)9-15)16-10-5-2-1-3-6-10/h1-8H,9,15H2
  InChIKey: SNTOZVXKDWQFEW-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 2777206
  CAS Number: 175136-89-7
  TTD ID: D0X2JG

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.