| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282239
Max Phase: Preclinical
Molecular Formula: C16H20O6
Molecular Weight: 308.33
Associated Items:
Representations
Canonical SMILES: C[C@@H]1C[C@H]2OC(=O)C(C3CO3)[C@H]2[C@H](O)[C@]2(C)C(=O)C3OC3[C@@H]12
Standard InChI: InChI=1S/C16H20O6/c1-5-3-6-8(9(7-4-20-7)15(19)21-6)13(17)16(2)10(5)11-12(22-11)14(16)18/h5-13,17H,3-4H2,1-2H3/t5-,6-,7?,8+,9?,10-,11?,12?,13+,16-/m1/s1
Standard InChI Key: FCXFDQQIQQFQFU-XVXIILPASA-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: 308.33 | Molecular Weight (Monoisotopic): 308.1260 | AlogP: -0.08 | #Rotatable Bonds: 1 |
| Polar Surface Area: 88.66 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.25 | CX LogD: 0.25 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.54 | Np Likeness Score: 2.59 |
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):