Details of the Drug

General Information of Drug (ID: DM0ZXBQ)

• Drug Name: N-benzyl-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• Synonyms: CHEMBL1085780; N-benzyl-2-(pyrrolidin-1-yl)pyrimidin-4-amine; BDBM50319968

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); 254.33
  Logarithm of the Partition Coefficient (xlogp); 3
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C15H18N4
  IUPAC Name: N-benzyl-2-pyrrolidin-1-ylpyrimidin-4-amine
  Canonical SMILES: C1CCN(C1)C2=NC=CC(=N2)NCC3=CC=CC=C3
  InChI: InChI=1S/C15H18N4/c1-2-6-13(7-3-1)12-17-14-8-9-16-15(18-14)19-10-4-5-11-19/h1-3,6-9H,4-5,10-12H2,(H,16,17,18)
  InChIKey: PGBNXXDXGXQQRQ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 46891014
  TTD ID: D0Z6GG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Acetylcholinesterase (AChE)	TT1RS9F	ACES_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
Acetylcholinesterase (AChE)	DTT	ACHE	6.39E-02	-1.07	-1.15

References

• [1] Design, synthesis and evaluation of 2,4-disubstituted pyrimidines as cholinesterase inhibitors. Bioorg Med Chem Lett. 2010 Jun 15;20(12):3606-9.