ID: ALA13130
Chembl Id: CHEMBL13130
PubChem CID: 135567191
Max Phase: Preclinical
Molecular Formula: C10H15N4O4P
Molecular Weight: 286.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=P(O)(O)CCCCCn1cnc2c(O)ncnc21
Standard InChI: InChI=1S/C10H15N4O4P/c15-10-8-9(11-6-12-10)14(7-13-8)4-2-1-3-5-19(16,17)18/h6-7H,1-5H2,(H,11,12,15)(H2,16,17,18)
Standard InChI Key: HKVZDTLGAPBOBY-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 286.23 | Molecular Weight (Monoisotopic): 286.0831 | AlogP: 0.88 | #Rotatable Bonds: 6 |
| Polar Surface Area: 121.36 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.83 | CX Basic pKa: 0.52 | CX LogP: -0.39 | CX LogD: -2.56 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.53 | Np Likeness Score: -0.62 |
| 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] |
| 3. Česnek M, Hocková D, Holý A, Dračínský M, Baszczyňski O, Jersey Jd, Keough DT, Guddat LW.. (2012) Synthesis of 9-phosphonoalkyl and 9-phosphonoalkoxyalkyl purines: evaluation of their ability to act as inhibitors of Plasmodium falciparum, Plasmodium vivax and human hypoxanthine-guanine-(xanthine) phosphoribosyltransferases., 20 (2): [PMID:22178188] [10.1016/j.bmc.2011.11.034] |
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