| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4582114
Max Phase: Preclinical
Molecular Formula: C33H36N2OS
Molecular Weight: 508.73
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccc(/C=C2\CN(C(=S)NCc3ccccc3)C/C(=C\c3ccc(C(C)C)cc3)C2=O)cc1
Standard InChI: InChI=1S/C33H36N2OS/c1-23(2)28-14-10-25(11-15-28)18-30-21-35(33(37)34-20-27-8-6-5-7-9-27)22-31(32(30)36)19-26-12-16-29(17-13-26)24(3)4/h5-19,23-24H,20-22H2,1-4H3,(H,34,37)/b30-18+,31-19+
Standard InChI Key: WUYVAHPIDXRBKH-GFTXTJKWSA-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: 508.73 | Molecular Weight (Monoisotopic): 508.2548 | AlogP: 7.36 | #Rotatable Bonds: 6 |
| Polar Surface Area: 32.34 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.98 | CX Basic pKa: | CX LogP: 8.50 | CX LogD: 8.50 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.28 | 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):