| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3393169
Max Phase: Preclinical
Molecular Formula: C18H21BrN2O3
Molecular Weight: 393.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCOc1c(Br)cc(/C=C(\C#N)C(=O)NC(C)C)cc1OCC
Standard InChI: InChI=1S/C18H21BrN2O3/c1-5-7-24-17-15(19)9-13(10-16(17)23-6-2)8-14(11-20)18(22)21-12(3)4/h5,8-10,12H,1,6-7H2,2-4H3,(H,21,22)/b14-8+
Standard InChI Key: DJNHFARWSKSGHG-RIYZIHGNSA-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: 393.28 | Molecular Weight (Monoisotopic): 392.0736 | AlogP: 3.84 | #Rotatable Bonds: 8 |
| Polar Surface Area: 71.35 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.65 | CX Basic pKa: | CX LogP: 3.68 | CX LogD: 3.68 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.41 | Np Likeness Score: -0.95 |
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):