Details of the Drug

General Information of Drug (ID: DMYOTMP)

• Drug Name: (2-(2-chlorophenyl)pyridin-3-yl)methanamine
• Synonyms: CHEMBL378152; (2-(2-chlorophenyl)pyridin-3-yl)methanamine

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); 218.68
  Logarithm of the Partition Coefficient (xlogp); 2
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C12H11ClN2
  IUPAC Name: [2-(2-chlorophenyl)pyridin-3-yl]methanamine
  Canonical SMILES: C1=CC=C(C(=C1)C2=C(C=CC=N2)CN)Cl
  InChI: InChI=1S/C12H11ClN2/c13-11-6-2-1-5-10(11)12-9(8-14)4-3-7-15-12/h1-7H,8,14H2
  InChIKey: FTTHUIFIPJIQEI-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44408767
  CAS Number: 876170-47-7
  TTD ID: D00HSG

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.