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[5-(2-Amino-6-oxo-1,6-dihydro-purin-9-yl)-3,3-dimethyl-pentyl]-phosphonic acid ID: ALA13448
Chembl Id: CHEMBL13448
PubChem CID: 135492480
Max Phase: Preclinical
Molecular Formula: C12H20N5O4P
Molecular Weight: 329.30
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)(CCn1cnc2c(O)nc(N)nc21)CCP(=O)(O)O
Standard InChI: InChI=1S/C12H20N5O4P/c1-12(2,4-6-22(19,20)21)3-5-17-7-14-8-9(17)15-11(13)16-10(8)18/h7H,3-6H2,1-2H3,(H2,19,20,21)(H3,13,15,16,18)
Standard InChI Key: UYGTVQNSPBEEPR-UHFFFAOYSA-N
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: 329.30Molecular Weight (Monoisotopic): 329.1253AlogP: 1.10#Rotatable Bonds: 6Polar Surface Area: 147.38Molecular Species: ACIDHBA: 7HBD: 4#RO5 Violations: ┄HBA (Lipinski): 9HBD (Lipinski): 5#RO5 Violations (Lipinski): ┄CX Acidic pKa: 1.87CX Basic pKa: 0.89CX LogP: 0.05CX LogD: -2.00Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.58Np Likeness Score: -0.30
References 1. Guida WC, Elliott RD, Thomas HJ, Secrist JA, Babu YS, Bugg CE, Erion MD, Ealick SE, Montgomery JA.. (1994) Structure-based design of inhibitors of purine nucleoside phosphorylase. 4. A study of phosphate mimics., 37 (8): [PMID:8164252 ] [10.1021/jm00034a008 ] 2. Niwas S, Chand P, Pathak VP, Montgomery JA.. (1994) Structure-based design of inhibitors of purine nucleoside phosphorylase. 5. 9-Deazahypoxanthines., 37 (15): [PMID:8057293 ] [10.1021/jm00041a027 ]