| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4577708
Max Phase: Preclinical
Molecular Formula: C18H11Cl3N2O
Molecular Weight: 377.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1c2cc(Cl)ccc2NC(c2ccc(Cl)c(Cl)c2)c2cccn21
Standard InChI: InChI=1S/C18H11Cl3N2O/c19-11-4-6-15-12(9-11)18(24)23-7-1-2-16(23)17(22-15)10-3-5-13(20)14(21)8-10/h1-9,17,22H
Standard InChI Key: WMXCXARDLDEZNL-UHFFFAOYSA-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: 377.66 | Molecular Weight (Monoisotopic): 375.9937 | AlogP: 5.65 | #Rotatable Bonds: 1 |
| Polar Surface Area: 34.03 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.08 | CX Basic pKa: | CX LogP: 5.62 | CX LogD: 5.62 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.59 | Np Likeness Score: -1.09 |
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):