| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA285365
Max Phase: Preclinical
Molecular Formula: C9H12ClN5O3
Molecular Weight: 273.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(Cl)c2ncn(COC(CO)CO)c2n1
Standard InChI: InChI=1S/C9H12ClN5O3/c10-7-6-8(14-9(11)13-7)15(3-12-6)4-18-5(1-16)2-17/h3,5,16-17H,1-2,4H2,(H2,11,13,14)
Standard InChI Key: WVIKNNBFRIACOB-UHFFFAOYSA-N
Associated Targets(non-human)
Adenosine deaminase 739 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: 273.68 | Molecular Weight (Monoisotopic): 273.0629 | AlogP: -0.61 | #Rotatable Bonds: 5 |
| Polar Surface Area: 119.31 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.28 | CX LogP: -0.66 | CX LogD: -0.66 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.62 | Np Likeness Score: -0.12 |
References
| 1. Kim D, Kim H, Chae Y. (1994) Design and synthesis of 6-fluoropurine acyclonucleosides : potential prodrugs of acyclovir and ganciclovir, 4 (11): [10.1016/S0960-894X(01)80350-4] |
| 2. Johnson BM, Shu YZ, Zhuo X, Meanwell NA.. (2020) Metabolic and Pharmaceutical Aspects of Fluorinated Compounds., 63 (12): [PMID:32182061] [10.1021/acs.jmedchem.9b01877] |
Source
Source(1):