| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4586295
Max Phase: Preclinical
Molecular Formula: C21H18ClNO4
Molecular Weight: 348.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)c(OC)[n+](C)c1c3cc4c(cc3ccc21)OCO4.[Cl-]
Standard InChI: InChI=1S/C21H18NO4.ClH/c1-22-20-15(14-7-5-13(23-2)9-17(14)21(22)24-3)6-4-12-8-18-19(10-16(12)20)26-11-25-18;/h4-10H,11H2,1-3H3;1H/q+1;/p-1
Standard InChI Key: LZJIBALSWIHKHY-UHFFFAOYSA-M
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: 348.38 | Molecular Weight (Monoisotopic): 348.1230 | AlogP: 3.72 | #Rotatable Bonds: 2 |
| Polar Surface Area: 40.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.79 | CX LogD: -0.79 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.41 | Np Likeness Score: 0.84 |
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):