| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4562257
Max Phase: Preclinical
Molecular Formula: C21H13NO4
Molecular Weight: 343.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1cc(/C=C/c2ccc([N+](=O)[O-])cc2)c2ccc3ccccc3c2o1
Standard InChI: InChI=1S/C21H13NO4/c23-20-13-16(8-5-14-6-10-17(11-7-14)22(24)25)19-12-9-15-3-1-2-4-18(15)21(19)26-20/h1-13H/b8-5+
Standard InChI Key: QFCRAGHZOYALQF-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: 343.34 | Molecular Weight (Monoisotopic): 343.0845 | AlogP: 5.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 73.35 | Molecular Species: | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.76 | CX LogD: 4.76 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.23 | Np Likeness Score: -0.11 |
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):