| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4579931
Max Phase: Preclinical
Molecular Formula: C24H22N4O6S
Molecular Weight: 494.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc([N+](=O)[O-])ccc1NC(=S)NCC12C=CC(O1)C1C(=O)N(c3ccc(C)cc3)C(=O)C12
Standard InChI: InChI=1S/C24H22N4O6S/c1-13-3-5-14(6-4-13)27-21(29)19-17-9-10-24(34-17,20(19)22(27)30)12-25-23(35)26-16-8-7-15(28(31)32)11-18(16)33-2/h3-11,17,19-20H,12H2,1-2H3,(H2,25,26,35)
Standard InChI Key: AYQAWASAPNSIMS-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: 494.53 | Molecular Weight (Monoisotopic): 494.1260 | AlogP: 2.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 123.04 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.48 | CX Basic pKa: | CX LogP: 3.09 | CX LogD: 3.09 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.21 | Np Likeness Score: -1.17 |
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):