| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3393161
Max Phase: Preclinical
Molecular Formula: C16H16BrNO4
Molecular Weight: 366.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCOC(=O)/C(C#N)=C/c1cc(Br)c(OCC)c(OC)c1
Standard InChI: InChI=1S/C16H16BrNO4/c1-4-6-22-16(19)12(10-18)7-11-8-13(17)15(21-5-2)14(9-11)20-3/h4,7-9H,1,5-6H2,2-3H3/b12-7+
Standard InChI Key: VDSUWCLDZMJWKJ-KPKJPENVSA-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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 366.21 | Molecular Weight (Monoisotopic): 365.0263 | AlogP: 3.49 | #Rotatable Bonds: 7 |
| Polar Surface Area: 68.55 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.87 | CX LogD: 3.87 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.32 | Np Likeness Score: -0.60 |
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):