| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4564840
Max Phase: Preclinical
Molecular Formula: C24H22N4O7S
Molecular Weight: 510.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(N2C(=O)C3C4C=CC(CNC(=S)Nc5ccc(OC)cc5[N+](=O)[O-])(O4)C3C2=O)cc1
Standard InChI: InChI=1S/C24H22N4O7S/c1-33-14-5-3-13(4-6-14)27-21(29)19-18-9-10-24(35-18,20(19)22(27)30)12-25-23(36)26-16-8-7-15(34-2)11-17(16)28(31)32/h3-11,18-20H,12H2,1-2H3,(H2,25,26,36)
Standard InChI Key: VGECPMDUFAVMPY-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: 510.53 | Molecular Weight (Monoisotopic): 510.1209 | AlogP: 2.41 | #Rotatable Bonds: 7 |
| Polar Surface Area: 132.27 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.43 | CX Basic pKa: | CX LogP: 2.42 | CX LogD: 2.42 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.19 | Np Likeness Score: -0.98 |
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):