| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267866
Max Phase: Preclinical
Molecular Formula: C16H12N2O3
Molecular Weight: 280.28
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
Standard InChI: InChI=1S/C16H12N2O3/c1-21-16(20)11-8-6-10(7-9-11)14-17-13-5-3-2-4-12(13)15(19)18-14/h2-9H,1H3,(H,17,18,19)
Standard InChI Key: WBNLAUIGSCBBTF-UHFFFAOYSA-N
Associated Targets(Human)
Tankyrase-1 1241 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: 280.28 | Molecular Weight (Monoisotopic): 280.0848 | AlogP: 2.38 | #Rotatable Bonds: 2 |
| Polar Surface Area: 72.05 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.95 | CX Basic pKa: 4.17 | CX LogP: 2.63 | CX LogD: 2.54 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.73 | Np Likeness Score: -0.79 |
References
| 1. Damale MG, Pathan SK, Shinde DB, Patil RH, Arote RB, Sangshetti JN.. (2020) Insights of tankyrases: A novel target for drug discovery., 207 [PMID:32877803] [10.1016/j.ejmech.2020.112712] |
Source
Source(1):