| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4648212
Max Phase: Preclinical
Molecular Formula: C17H14O4
Molecular Weight: 282.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)c1
Standard InChI: InChI=1S/C17H14O4/c1-21-15-4-2-3-14(11-15)16(18)10-7-12-5-8-13(9-6-12)17(19)20/h2-11H,1H3,(H,19,20)/b10-7+
Standard InChI Key: SJDQYBNZACZDGI-JXMROGBWSA-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: 282.30 | Molecular Weight (Monoisotopic): 282.0892 | AlogP: 3.29 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.11 | CX Basic pKa: | CX LogP: 3.39 | CX LogD: 0.30 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.67 | Np Likeness Score: -0.18 |
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):