| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
E-ENEDIONE
ID: ALA425779
Max Phase: Preclinical
Molecular Formula: C23H40O4
Molecular Weight: 380.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCCC(=O)/C=C/C(=O)CC(=O)OC
Standard InChI: InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)18-19-22(25)20-23(26)27-2/h18-19H,3-17,20H2,1-2H3/b19-18+
Standard InChI Key: OQTABBSTMSUYST-VHEBQXMUSA-N
Associated Targets(Human)
DNA polymerase alpha subunit 225 Activities
DNA polymerase beta 23632 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 380.57 | Molecular Weight (Monoisotopic): 380.2927 | AlogP: 6.12 | #Rotatable Bonds: 19 |
| Polar Surface Area: 60.44 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.85 | CX Basic pKa: | CX LogP: 7.58 | CX LogD: 7.58 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.12 | Np Likeness Score: 0.66 |
References
| 1. Doncaster JR, Etchells LL, Kershaw NM, Nakamura R, Ryan H, Takeuchi R, Sakaguchi K, Sardarian A, Whitehead RC.. (2006) Synthetic analogues of the manzamenones and plakoridines which inhibit DNA polymerase., 16 (11): [PMID:16563761] [10.1016/j.bmcl.2006.03.005] |
Source
Source(1):