Details of the Drug

General Information of Drug (ID: DM75EAT)

• Drug Name: (4-Fluoro-phenyl)-(9H-purin-6-yl)-amine
• Synonyms: 73663-95-3; N-(p-Fluorophenyl)adenine; (4-Fluorophenyl)(9H-purin-6-yl)amine; NSC 21554; N-(4-fluorophenyl)-9H-purin-6-amine; 7H-ADENINE, N-(p-FLUOROPHENYL)-; N-(4-fluorophenyl)-7H-purin-6-amine; 1H-Purin-6-amine, N-(4-fluorophenyl)-; CHEMBL361227; N-(4-Fluorophenyl)-1H-purin-6-amine; W-203680; (4-Fluoro-phenyl)-(9H-purin-6-yl)-amine; AC1L1C3G; 6-(4-Fluoroanilino)purine; Oprea1_396984; SCHEMBL4922514; N-(p-Fluorophenyl)-1H-adenine; CTK5D8432; (4-fluorophenyl)purin-6-ylamine; DTXSID30223881; MolPort-000-384-310; NSC21554

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); 229.21
  Logarithm of the Partition Coefficient (xlogp); 2.2
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C11H8FN5
  IUPAC Name: N-(4-fluorophenyl)-7H-purin-6-amine
  Canonical SMILES: C1=CC(=CC=C1NC2=NC=NC3=C2NC=N3)F
  InChI: InChI=1S/C11H8FN5/c12-7-1-3-8(4-2-7)17-11-9-10(14-5-13-9)15-6-16-11/h1-6H,(H2,13,14,15,16,17)
  InChIKey: SCRHVVOELSYCSO-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 51998
  CAS Number: 73663-95-3
  TTD ID: D01WIH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Rho-associated protein kinase 1 (ROCK1)	TTZN7RP	ROCK1_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
Rho-associated protein kinase 1 (ROCK1)	DTT	ROCK1	9.78E-05	-0.25	-0.6

References

• [1] Synthesis and biological testing of purine derivatives as potential ATP-competitive kinase inhibitors. J Med Chem. 2005 Feb 10;48(3):710-22.