ID: ALA244088
Chembl Id: CHEMBL244088
PubChem CID: 2982508
Max Phase: Preclinical
Molecular Formula: C20H16F3NO2
Molecular Weight: 359.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1ccc2c(c1)C1C=CCC1C(c1ccccc1C(F)(F)F)N2
Standard InChI: InChI=1S/C20H16F3NO2/c21-20(22,23)16-7-2-1-4-14(16)18-13-6-3-5-12(13)15-10-11(19(25)26)8-9-17(15)24-18/h1-5,7-10,12-13,18,24H,6H2,(H,25,26)
Standard InChI Key: RRCBSKUUIZVMFI-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: 359.35 | Molecular Weight (Monoisotopic): 359.1133 | AlogP: 5.23 | #Rotatable Bonds: 2 |
| Polar Surface Area: 49.33 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.68 | CX Basic pKa: 1.57 | CX LogP: 4.52 | CX LogD: 1.86 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -0.57 |
| 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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