| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267884
Max Phase: Preclinical
Molecular Formula: C15H20O5
Molecular Weight: 280.32
Associated Items:
Representations
Canonical SMILES: CC1C(=O)O[C@@H]2C[C@@H](C)[C@]34O[C@H]3CC(=O)[C@@]4(C)[C@@H](O)[C@H]12
Standard InChI: InChI=1S/C15H20O5/c1-6-4-8-11(7(2)13(18)19-8)12(17)14(3)9(16)5-10-15(6,14)20-10/h6-8,10-12,17H,4-5H2,1-3H3/t6-,7?,8-,10+,11-,12+,14+,15+/m1/s1
Standard InChI Key: ISVRZKKTCRNMTR-CAZIRGJMSA-N
Associated Targets(Human)
HEp-2 3859 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 280.32 | Molecular Weight (Monoisotopic): 280.1311 | AlogP: 0.68 | #Rotatable Bonds: 0 |
| Polar Surface Area: 76.13 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.87 | CX LogD: 0.87 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.52 | Np Likeness Score: 3.21 |
References
| 1. Gomes AR, Varela CL, Tavares-da-Silva EJ, Roleira FMF.. (2020) Epoxide containing molecules: A good or a bad drug design approach., 201 [PMID:32526552] [10.1016/j.ejmech.2020.112327] |
Source
Source(1):