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
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL361227
CAS Number
73663-95-3
TTD ID
D01WIH
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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]
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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
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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.