| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA600664
Max Phase: Preclinical
Molecular Formula: C16H25F2N4O4P
Molecular Weight: 406.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOP(=O)(OCC)C(F)(F)CCCCCc1c[nH]c2c(=O)[nH]c(N)nc12
Standard InChI: InChI=1S/C16H25F2N4O4P/c1-3-25-27(24,26-4-2)16(17,18)9-7-5-6-8-11-10-20-13-12(11)21-15(19)22-14(13)23/h10,20H,3-9H2,1-2H3,(H3,19,21,22,23)
Standard InChI Key: GYXAXLLQFNASIO-UHFFFAOYSA-N
Associated Targets(Human)
Purine nucleoside phosphorylase 774 Activities
Associated Targets(non-human)
Purine nucleoside phosphorylase 323 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 406.37 | Molecular Weight (Monoisotopic): 406.1581 | AlogP: 3.80 | #Rotatable Bonds: 11 |
| Polar Surface Area: 123.09 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.23 | CX Basic pKa: 4.88 | CX LogP: 2.31 | CX LogD: 2.31 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.39 | Np Likeness Score: 0.07 |
References
| 1. Hikishima S, Hashimoto M, Magnowska L, Bzowska A, Yokomatsu T.. (2010) Structural-based design and synthesis of novel 9-deazaguanine derivatives having a phosphate mimic as multi-substrate analogue inhibitors for mammalian PNPs., 18 (6): [PMID:20189401] [10.1016/j.bmc.2010.01.062] |
Source
Source(1):