| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA34023
Max Phase: Preclinical
Molecular Formula: C11H16N4O5
Molecular Weight: 284.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@H]1O[C@@H](n2cnc3c2NC=NC[C@@H]3O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6+,8+,9+,11+/m0/s1
Standard InChI Key: YOOVTUPUBVHMPG-DANLAGSESA-N
Associated Targets(non-human)
Adenosine deaminase (8 Activities)
Molecule Features
| Natural Product: Yes | 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: 284.27 | Molecular Weight (Monoisotopic): 284.1121 | AlogP: -2.02 | #Rotatable Bonds: 2 |
| Polar Surface Area: 132.36 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.36 | CX Basic pKa: 6.52 | CX LogP: -2.84 | CX LogD: -2.89 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.42 | Np Likeness Score: 1.25 |
References
| 1. Cheviet T, Lefebvre-Tournier I, Wein S, Peyrottes S.. (2019) Plasmodium Purine Metabolism and Its Inhibition by Nucleoside and Nucleotide Analogues., 62 (18): [PMID:30964283] [10.1021/acs.jmedchem.9b00182] |
Source
Source(1):