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[4-(2,6-Diamino-purin-9-yl)-but-1-enyl]-phosphonic acid ID: ALA285398
Chembl Id: CHEMBL285398
PubChem CID: 6474330
Max Phase: Preclinical
Molecular Formula: C9H13N6O3P
Molecular Weight: 284.22
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Nc1nc(N)c2ncn(CC/C=C/P(=O)(O)O)c2n1
Standard InChI: InChI=1S/C9H13N6O3P/c10-7-6-8(14-9(11)13-7)15(5-12-6)3-1-2-4-19(16,17)18/h2,4-5H,1,3H2,(H2,16,17,18)(H4,10,11,13,14)/b4-2+
Standard InChI Key: HTDBQGIUOZUYHF-DUXPYHPUSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 284.22Molecular Weight (Monoisotopic): 284.0787AlogP: 0.07#Rotatable Bonds: 4Polar Surface Area: 153.17Molecular Species: ACIDHBA: 7HBD: 4#RO5 Violations: ┄HBA (Lipinski): 9HBD (Lipinski): 6#RO5 Violations (Lipinski): 1CX Acidic pKa: 3.62CX Basic pKa: 5.69CX LogP: -3.24CX LogD: -3.50Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.58Np Likeness Score: -0.03
References 1. Harnden MR, Parkin A, Parratt MJ, Perkins RM.. (1993) Novel acyclonucleotides: synthesis and antiviral activity of alkenylphosphonic acid derivatives of purines and a pyrimidine., 36 (10): [PMID:8496903 ] [10.1021/jm00062a006 ]