| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4574325
Max Phase: Preclinical
Molecular Formula: C26H24O6
Molecular Weight: 432.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/c2cc(=O)oc3c2ccc2c(C)cccc23)c(OC)c(OC)c1OC
Standard InChI: InChI=1S/C26H24O6/c1-15-7-6-8-20-18(15)11-12-19-16(14-22(27)32-24(19)20)9-10-17-13-21(28-2)25(30-4)26(31-5)23(17)29-3/h6-14H,1-5H3/b10-9+
Standard InChI Key: VRTSMNWBMFHAJX-MDZDMXLPSA-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: 432.47 | Molecular Weight (Monoisotopic): 432.1573 | AlogP: 5.46 | #Rotatable Bonds: 6 |
| Polar Surface Area: 67.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.70 | CX LogD: 4.70 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.30 | Np Likeness Score: 0.43 |
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):