| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3393163
Max Phase: Preclinical
Molecular Formula: C14H12BrNO3
Molecular Weight: 322.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCOC(=O)/C(C#N)=C/c1ccc(OC)c(Br)c1
Standard InChI: InChI=1S/C14H12BrNO3/c1-3-6-19-14(17)11(9-16)7-10-4-5-13(18-2)12(15)8-10/h3-5,7-8H,1,6H2,2H3/b11-7+
Standard InChI Key: XXJILVMPYXQLGF-YRNVUSSQSA-N
Associated Targets(Human)
Protein-tyrosine phosphatase 4A3 173 Activities
Protein tyrosine phosphatase type IVA 2 36 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Protein tyrosine phosphatase type IVA 1 47 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 322.16 | Molecular Weight (Monoisotopic): 321.0001 | AlogP: 3.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 59.32 | 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: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.36 | Np Likeness Score: -0.55 |
References
| 1. Hoeger B, Diether M, Ballester PJ, Köhn M.. (2014) Biochemical evaluation of virtual screening methods reveals a cell-active inhibitor of the cancer-promoting phosphatases of regenerating liver., 88 [PMID:25159123] [10.1016/j.ejmech.2014.08.060] |
Source
Source(1):