| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4573815
Max Phase: Preclinical
Molecular Formula: C30H30N2OS
Molecular Weight: 466.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1/C=C1\CN(C(=S)NCCc2ccccc2)C/C(=C\c2ccccc2C)C1=O
Standard InChI: InChI=1S/C30H30N2OS/c1-22-10-6-8-14-25(22)18-27-20-32(30(34)31-17-16-24-12-4-3-5-13-24)21-28(29(27)33)19-26-15-9-7-11-23(26)2/h3-15,18-19H,16-17,20-21H2,1-2H3,(H,31,34)/b27-18+,28-19+
Standard InChI Key: YGHIJDKMAARDOA-UKOHILRMSA-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: 466.65 | Molecular Weight (Monoisotopic): 466.2079 | AlogP: 5.77 | #Rotatable Bonds: 5 |
| Polar Surface Area: 32.34 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.33 | CX LogD: 7.33 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.38 | Np Likeness Score: -0.63 |
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):