| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2159650
Max Phase: Preclinical
Molecular Formula: C13H17F2N4O5P
Molecular Weight: 378.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]cnc2c1ncn2C[C@H]1COCC[C@H]1CC(F)(F)P(=O)(O)O
Standard InChI: InChI=1S/C13H17F2N4O5P/c14-13(15,25(21,22)23)3-8-1-2-24-5-9(8)4-19-7-18-10-11(19)16-6-17-12(10)20/h6-9H,1-5H2,(H,16,17,20)(H2,21,22,23)/t8-,9-/m0/s1
Standard InChI Key: JNIMYYSKDBUOIP-IUCAKERBSA-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: 378.27 | Molecular Weight (Monoisotopic): 378.0905 | AlogP: 0.93 | #Rotatable Bonds: 5 |
| Polar Surface Area: 130.33 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 0.29 | CX Basic pKa: 0.89 | CX LogP: -2.05 | CX LogD: -4.08 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.66 | Np Likeness Score: -0.12 |
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):