| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4585661
Max Phase: Preclinical
Molecular Formula: C23H18O4
Molecular Weight: 358.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C/c2cc(=O)oc3c2ccc2c(OC)cccc23)cc1
Standard InChI: InChI=1S/C23H18O4/c1-25-17-10-7-15(8-11-17)6-9-16-14-22(24)27-23-18(16)12-13-19-20(23)4-3-5-21(19)26-2/h3-14H,1-2H3/b9-6+
Standard InChI Key: RFXOQPIFVXKOIG-RMKNXTFCSA-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: 358.39 | Molecular Weight (Monoisotopic): 358.1205 | AlogP: 5.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 48.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.50 | CX LogD: 4.50 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.37 | Np Likeness Score: 0.25 |
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):