| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4592214
Max Phase: Preclinical
Molecular Formula: C29H28N2O3S
Molecular Weight: 484.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C2\CN(C(=S)NCc3ccccc3)C/C(=C\c3ccc(OC)cc3)C2=O)cc1
Standard InChI: InChI=1S/C29H28N2O3S/c1-33-26-12-8-21(9-13-26)16-24-19-31(29(35)30-18-23-6-4-3-5-7-23)20-25(28(24)32)17-22-10-14-27(34-2)15-11-22/h3-17H,18-20H2,1-2H3,(H,30,35)/b24-16+,25-17+
Standard InChI Key: NLTKWJCBDZLQFM-MUPYBJATSA-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: 484.62 | Molecular Weight (Monoisotopic): 484.1821 | AlogP: 5.13 | #Rotatable Bonds: 6 |
| Polar Surface Area: 50.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.98 | CX Basic pKa: | CX LogP: 5.70 | CX LogD: 5.70 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.39 | Np Likeness Score: -0.56 |
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):