| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5201508
Max Phase: Preclinical
Molecular Formula: C10H10O4
Molecular Weight: 194.19
Associated Items:
Representations
Canonical SMILES: COc1cc(C=O)ccc1OC(C)=O
Standard InChI: InChI=1S/C10H10O4/c1-7(12)14-9-4-3-8(6-11)5-10(9)13-2/h3-6H,1-2H3
Standard InChI Key: PZSJOBKRSVRODF-UHFFFAOYSA-N
Associated Targets(Human)
Protein disulfide-isomerase 716 Activities
Molecule Features
| Natural Product: Yes | 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: 194.19 | Molecular Weight (Monoisotopic): 194.0579 | AlogP: 1.43 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.14 | CX LogD: 1.14 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.41 | Np Likeness Score: 0.45 |
References
| 1. Liang C, Cai M, Xu Y, Fu W, Wu J, Liu Y, Liao X, Ning J, Li J, Huang M, Yuan C.. (2022) Identification of Antithrombotic Natural Products Targeting the Major Substrate Binding Pocket of Protein Disulfide Isomerase., 85 (5.0): [PMID:35471830] [10.1021/acs.jnatprod.2c00080] |
Source
Source(1):