| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4579743
Max Phase: Preclinical
Molecular Formula: C31H27NO7S
Molecular Weight: 557.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1NC(=O)/C(=C/c2ccc(OCCCCCOc3cccc(C(=O)/C=C/c4ccc5c(c4)OCO5)c3)cc2)S1
Standard InChI: InChI=1S/C31H27NO7S/c33-26(13-9-21-10-14-27-28(17-21)39-20-38-27)23-5-4-6-25(19-23)37-16-3-1-2-15-36-24-11-7-22(8-12-24)18-29-30(34)32-31(35)40-29/h4-14,17-19H,1-3,15-16,20H2,(H,32,34,35)/b13-9+,29-18-
Standard InChI Key: CHLUEXVAAQQTBP-IKWUSYPFSA-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: 557.62 | Molecular Weight (Monoisotopic): 557.1508 | AlogP: 6.26 | #Rotatable Bonds: 12 |
| Polar Surface Area: 100.16 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.20 | CX Basic pKa: | CX LogP: 5.90 | CX LogD: 4.75 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.16 | Np Likeness Score: -0.58 |
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):