ID: ALA242146
Chembl Id: CHEMBL242146
PubChem CID: 2915131
Max Phase: Preclinical
Molecular Formula: C19H17FN2O3
Molecular Weight: 340.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CCC(=O)N1N=C(c2ccccc2)CC1c1ccccc1F
Standard InChI: InChI=1S/C19H17FN2O3/c20-15-9-5-4-8-14(15)17-12-16(13-6-2-1-3-7-13)21-22(17)18(23)10-11-19(24)25/h1-9,17H,10-12H2,(H,24,25)
Standard InChI Key: SNFPQHQOHVXHTI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 340.35 | Molecular Weight (Monoisotopic): 340.1223 | AlogP: 3.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.97 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.05 | CX Basic pKa: 0.84 | CX LogP: 2.87 | CX LogD: -0.26 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.91 | Np Likeness Score: -1.24 |
| 1. Vidal D, Blobel J, Pérez Y, Thormann M, Pons M.. (2007) Structure-based discovery of new small molecule inhibitors of low molecular weight protein tyrosine phosphatase., 42 (8): [PMID:17367895] [10.1016/j.ejmech.2007.01.017] |
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