| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4580092
Max Phase: Preclinical
Molecular Formula: C27H20F2N2O2S
Molecular Weight: 474.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1/C(=C/c2ccccc2F)CN(C(=S)NC(=O)c2ccccc2)C/C1=C\c1ccccc1F
Standard InChI: InChI=1S/C27H20F2N2O2S/c28-23-12-6-4-10-19(23)14-21-16-31(27(34)30-26(33)18-8-2-1-3-9-18)17-22(25(21)32)15-20-11-5-7-13-24(20)29/h1-15H,16-17H2,(H,30,33,34)/b21-14+,22-15+
Standard InChI Key: PSGAUDWGZNOYCX-NNFYUIBOSA-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: 474.53 | Molecular Weight (Monoisotopic): 474.1214 | AlogP: 5.03 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.85 | CX Basic pKa: | CX LogP: 6.19 | CX LogD: 6.19 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.43 | Np Likeness Score: -1.02 |
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):