| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4541864
Max Phase: Preclinical
Molecular Formula: C12H8FN3
Molecular Weight: 213.22
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Fc1cnccc1-c1ccnc2[nH]ccc12
Standard InChI: InChI=1S/C12H8FN3/c13-11-7-14-4-1-9(11)8-2-5-15-12-10(8)3-6-16-12/h1-7H,(H,15,16)
Standard InChI Key: IKSVOVRMDGWNBK-UHFFFAOYSA-N
Associated Targets(Human)
7,8-dihydro-8-oxoguanine triphosphatase 280 Activities
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: 213.22 | Molecular Weight (Monoisotopic): 213.0702 | AlogP: 2.76 | #Rotatable Bonds: 1 |
| Polar Surface Area: 41.57 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.27 | CX LogP: 1.79 | CX LogD: 1.79 |
| Aromatic Rings: 3 | Heavy Atoms: 16 | QED Weighted: 0.67 | Np Likeness Score: -0.92 |
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):