| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2159649
Max Phase: Preclinical
Molecular Formula: C10H14F2N5O4P
Molecular Weight: 337.22
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): aza-DFPP-DG
Synonyms from Alternative Forms(1):
Canonical SMILES: Nc1nc2c(CNCCC(F)(F)P(=O)(O)O)c[nH]c2c(=O)[nH]1
Standard InChI: InChI=1S/C10H14F2N5O4P/c11-10(12,22(19,20)21)1-2-14-3-5-4-15-7-6(5)16-9(13)17-8(7)18/h4,14-15H,1-3H2,(H2,19,20,21)(H3,13,16,17,18)
Standard InChI Key: UVBFLYNBKQWDQZ-UHFFFAOYSA-N
Associated Targets(non-human)
Purine nucleoside phosphorylase 323 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 337.22 | Molecular Weight (Monoisotopic): 337.0751 | AlogP: 0.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 157.12 | Molecular Species: ACID | HBA: 5 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 0.52 | CX Basic pKa: 8.03 | CX LogP: -2.94 | CX LogD: -3.42 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.32 | Np Likeness Score: -0.25 |
References
| 1. Wielgus-Kutrowska B, Breer K, Hashimoto M, Hikishima S, Yokomatsu T, Narczyk M, Dyzma A, Girstun A, Staroń K, Bzowska A.. (2012) Trimeric purine nucleoside phosphorylase: exploring postulated one-third-of-the-sites binding in the transition state., 20 (22): [PMID:23040896] [10.1016/j.bmc.2012.08.045] |
Source
Source(1):