| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4557390
Max Phase: Preclinical
Molecular Formula: C22H15NO5
Molecular Weight: 373.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc2c1ccc1c(/C=C/c3ccc([N+](=O)[O-])cc3)cc(=O)oc12
Standard InChI: InChI=1S/C22H15NO5/c1-27-20-4-2-3-19-18(20)12-11-17-15(13-21(24)28-22(17)19)8-5-14-6-9-16(10-7-14)23(25)26/h2-13H,1H3/b8-5+
Standard InChI Key: AACBVKMYDLRZGC-VMPITWQZSA-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: 373.36 | Molecular Weight (Monoisotopic): 373.0950 | AlogP: 5.03 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.58 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.60 | CX LogD: 4.60 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.22 | Np Likeness Score: -0.10 |
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):