| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4593067
Max Phase: Preclinical
Molecular Formula: C22H16O3
Molecular Weight: 328.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc2c1ccc1c(/C=C/c3ccccc3)cc(=O)oc12
Standard InChI: InChI=1S/C22H16O3/c1-24-20-9-5-8-19-18(20)13-12-17-16(14-21(23)25-22(17)19)11-10-15-6-3-2-4-7-15/h2-14H,1H3/b11-10+
Standard InChI Key: BXCWHBAQRKQDDB-ZHACJKMWSA-N
Associated Targets(Human)
DNA ligase 1 262 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: 328.37 | Molecular Weight (Monoisotopic): 328.1099 | AlogP: 5.13 | #Rotatable Bonds: 3 |
| Polar Surface Area: 39.44 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.66 | CX LogD: 4.66 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.39 | Np Likeness Score: 0.30 |
References
| 1. Saquib M, Ansari MI, Johnson CR, Khatoon S, Kamil Hussain M, Coop A.. (2019) Recent advances in the targeting of human DNA ligase I as a potential new strategy for cancer treatment., 182 [PMID:31499361] [10.1016/j.ejmech.2019.111657] |
Source
Source(1):