| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5283680
Max Phase: Preclinical
Molecular Formula: C14H21N7O7S
Molecular Weight: 431.43
Associated Items:
Representations
Canonical SMILES: C[C@@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](Cn2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C14H21N7O7S/c1-6(15)14(24)20-29(25,26)27-3-8-11(23)10(22)7(28-8)2-21-5-19-9-12(16)17-4-18-13(9)21/h4-8,10-11,22-23H,2-3,15H2,1H3,(H,20,24)(H2,16,17,18)/t6-,7+,8-,10+,11-/m1/s1
Standard InChI Key: JEDANUNJCYBTAT-MWRVJPDDSA-N
Associated Targets(Human)
Adenosine kinase 1481 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 431.43 | Molecular Weight (Monoisotopic): 431.1223 | AlogP: -3.38 | #Rotatable Bonds: 7 |
| Polar Surface Area: 217.80 | Molecular Species: ACID | HBA: 13 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.75 | CX Basic pKa: 6.75 | CX LogP: -4.15 | CX LogD: -4.17 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.29 | Np Likeness Score: 0.20 |
References
| 1. Serpi M, Ferrari V, Pertusati F.. (2016) Nucleoside Derived Antibiotics to Fight Microbial Drug Resistance: New Utilities for an Established Class of Drugs?, 59 (23): [PMID:27607900] [10.1021/acs.jmedchem.6b00325] |
Source
Source(1):