Details of the Drug

General Information of Drug (ID: DMM731A)

• Drug Name: N-Me-aminopyrimidinone 9
• Synonyms: N-Me-aminopyrimidinone 9; CHEMBL1938867; 1356834-62-2; GTPL5733; BDBM50362580; ZINC73167698; BC600825; 6-amino-2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylpyrimidin-4-one.

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); 303.4
  Logarithm of the Partition Coefficient (xlogp); 3.1
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C16H21N3OS
  IUPAC Name: 6-amino-2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylpyrimidin-4-one
  Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)CSC2=NC(=CC(=O)N2C)N
  InChI: InChI=1S/C16H21N3OS/c1-16(2,3)12-7-5-11(6-8-12)10-21-15-18-13(17)9-14(20)19(15)4/h5-9H,10,17H2,1-4H3
  InChIKey: AJMIFZLEDTUBTN-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 56951318
  TTD ID: D00TGC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Voltage-gated sodium channel alpha Nav1.7 (SCN9A)	TT4G2JS	SCN9A_HUMAN	Inhibitor (gating inhibitor)	[2]

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
Voltage-gated sodium channel alpha Nav1.7 (SCN9A)	DTT	SCN9A	1.42E-03	-0.12	-0.36

References

• [1] URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5733).
• [2] Discovery and optimization of aminopyrimidinones as potent and state-dependent Nav1.7 antagonists. Bioorg Med Chem Lett. 2012 Jan 15;22(2):1055-60.