| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4589188
Max Phase: Preclinical
Molecular Formula: C6H6N4
Molecular Weight: 134.14
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nc2ncccc2[nH]1
Standard InChI: InChI=1S/C6H6N4/c7-6-9-4-2-1-3-8-5(4)10-6/h1-3H,(H3,7,8,9,10)
Standard InChI Key: KXQPVJRJUJJWQJ-UHFFFAOYSA-N
Associated Targets(Human)
7,8-dihydro-8-oxoguanine triphosphatase 280 Activities
Beta-secretase 1 15641 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 134.14 | Molecular Weight (Monoisotopic): 134.0592 | AlogP: 0.54 | #Rotatable Bonds: 0 |
| Polar Surface Area: 67.59 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.33 | CX Basic pKa: 5.59 | CX LogP: 0.22 | CX LogD: 0.22 |
| Aromatic Rings: 2 | Heavy Atoms: 10 | QED Weighted: 0.55 | Np Likeness Score: -0.74 |
References
| 1. Wiedmer L, Schärer C, Spiliotopoulos D, Hürzeler M, Śledź P, Caflisch A.. (2019) Ligand retargeting by binding site analogy., 175 [PMID:31077996] [10.1016/j.ejmech.2019.04.037] |
Source
Source(1):