| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4580957
Max Phase: Preclinical
Molecular Formula: C25H21ClN4O3
Molecular Weight: 460.92
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)Nc2ccc3nc(C)cc(NC(=O)c4ccccc4Cl)c3c2)cc1
Standard InChI: InChI=1S/C25H21ClN4O3/c1-15-13-23(30-24(31)19-5-3-4-6-21(19)26)20-14-17(9-12-22(20)27-15)29-25(32)28-16-7-10-18(33-2)11-8-16/h3-14H,1-2H3,(H,27,30,31)(H2,28,29,32)
Standard InChI Key: XAZUMKMZHLTXHA-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: 460.92 | Molecular Weight (Monoisotopic): 460.1302 | AlogP: 6.10 | #Rotatable Bonds: 5 |
| Polar Surface Area: 92.35 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.66 | CX Basic pKa: 5.65 | CX LogP: 4.95 | CX LogD: 4.94 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.34 | Np Likeness Score: -1.67 |
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):