| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4638843
Max Phase: Preclinical
Molecular Formula: C16H11BrO3
Molecular Weight: 331.17
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1
Standard InChI: InChI=1S/C16H11BrO3/c17-14-8-6-12(7-9-14)15(18)10-3-11-1-4-13(5-2-11)16(19)20/h1-10H,(H,19,20)/b10-3+
Standard InChI Key: BQHZMCMKLCBBRX-XCVCLJGOSA-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: 331.17 | Molecular Weight (Monoisotopic): 329.9892 | AlogP: 4.04 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.37 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.11 | CX Basic pKa: | CX LogP: 4.32 | CX LogD: 1.22 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: -0.09 |
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):