ID: ALA5270676
Chembl Id: CHEMBL5270676
Max Phase: Preclinical
Molecular Formula: C17H13N3O3
Molecular Weight: 307.31
Associated Items:
Canonical SMILES: O=C1OCCN1c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
Standard InChI: InChI=1S/C17H13N3O3/c21-16-13-3-1-2-4-14(13)18-15(19-16)11-5-7-12(8-6-11)20-9-10-23-17(20)22/h1-8H,9-10H2,(H,18,19,21)
Standard InChI Key: PIZDAXYCXABQQI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 307.31 | Molecular Weight (Monoisotopic): 307.0957 | AlogP: 2.55 | #Rotatable Bonds: 2 |
| Polar Surface Area: 75.29 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.97 | CX Basic pKa: 4.55 | CX LogP: 2.18 | CX LogD: 2.09 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.79 | Np Likeness Score: -1.57 |
| 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] |
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