| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204422
Max Phase: Preclinical
Molecular Formula: C10H10O3
Molecular Weight: 178.19
Associated Items:
Representations
Canonical SMILES: C/C=C/Oc1cc(C=O)ccc1O
Standard InChI: InChI=1S/C10H10O3/c1-2-5-13-10-6-8(7-11)3-4-9(10)12/h2-7,12H,1H3/b5-2+
Standard InChI Key: FOWKSDDWCJSRKZ-GORDUTHDSA-N
Associated Targets(non-human)
Human immunodeficiency virus type 1 integrase 9041 Activities
MDCK 10148 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: | 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: 178.19 | Molecular Weight (Monoisotopic): 178.0630 | AlogP: 2.12 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.55 | CX Basic pKa: | CX LogP: 2.12 | CX LogD: 1.89 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.57 | Np Likeness Score: 1.21 |
References
| 1. Simone MI, Wood A, Campkin D, Kiefel MJ, Houston TA.. (2022) Recent results from non-basic glycosidase inhibitors: How structural diversity can inform general strategies for improving inhibition potency., 235 [PMID:35367706] [10.1016/j.ejmech.2022.114282] |
Source
Source(1):