| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4646138
Max Phase: Preclinical
Molecular Formula: C17H14O5
Molecular Weight: 298.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)/C=C/c2ccc(C(=O)O)cc2)ccc1O
Standard InChI: InChI=1S/C17H14O5/c1-22-16-10-13(7-9-15(16)19)14(18)8-4-11-2-5-12(6-3-11)17(20)21/h2-10,19H,1H3,(H,20,21)/b8-4+
Standard InChI Key: GADBODJYJJFTRG-XBXARRHUSA-N
Associated Targets(Human)
Hematopoietic cell protein-tyrosine phosphatase 70Z-PEP 1215 Activities
Molecule Features
| Natural Product: No | 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: 298.29 | Molecular Weight (Monoisotopic): 298.0841 | AlogP: 3.00 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.83 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.11 | CX Basic pKa: | CX LogP: 3.09 | CX LogD: -0.05 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.65 | Np Likeness Score: 0.38 |
References
| 1. de Souza ACA, Mori M, Sens L, Rocha RF, Tizziani T, de Souza LFS, Domeneghini Chiaradia-Delatorre L, Botta M, Nunes RJ, Terenzi H, Menegatti ACO.. (2020) A chalcone derivative binds a putative allosteric site of YopH: Inhibition of a virulence factor of Yersinia., 30 (16): [PMID:32631548] [10.1016/j.bmcl.2020.127350] |
Source
Source(1):