| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4557003
Max Phase: Preclinical
Molecular Formula: C26H29ClN6O4
Molecular Weight: 525.01
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)N1CCN(CC(=O)Nc2cc(C)nc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc23)CC1
Standard InChI: InChI=1S/C26H29ClN6O4/c1-3-37-26(36)33-12-10-32(11-13-33)16-24(34)31-23-14-17(2)28-22-9-8-20(15-21(22)23)30-25(35)29-19-6-4-18(27)5-7-19/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,28,31,34)(H2,29,30,35)
Standard InChI Key: RYIKSXAAVZYUCE-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: 525.01 | Molecular Weight (Monoisotopic): 524.1939 | AlogP: 4.55 | #Rotatable Bonds: 6 |
| Polar Surface Area: 115.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.47 | CX Basic pKa: 5.78 | CX LogP: 3.19 | CX LogD: 3.18 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.44 | Np Likeness Score: -2.00 |
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):