| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4788671
Max Phase: Preclinical
Molecular Formula: C18H34O3
Molecular Weight: 298.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCC[C@H]1O[C@H]1CCCCCCCC(=O)O
Standard InChI: InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/t16-,17+/m1/s1
Standard InChI Key: IMYZYCNQZDBZBQ-SJORKVTESA-N
Associated Targets(non-human)
DNA polymerase beta 216 Activities
Molecule Features
| Natural Product: Yes | 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: 298.47 | Molecular Weight (Monoisotopic): 298.2508 | AlogP: 5.32 | #Rotatable Bonds: 15 |
| Polar Surface Area: 49.83 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.62 | CX Basic pKa: | CX LogP: 5.85 | CX LogD: 3.13 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.33 | Np Likeness Score: 0.90 |
References
| 1. Daskalova SM,Eisenhauer BM,Gao M,Feng X,Ji X,Cheng Q,Fahmi N,Khdour OM,Chen S,Hecht SM. (2020) An assay for DNA polymerase β lyase inhibitors that engage the catalytic nucleophile for binding., 28 (17.0): [PMID:32773093] [10.1016/j.bmc.2020.115642] |
Source
Source(1):