ID: ALA244681
Chembl Id: CHEMBL244681
PubChem CID: 44428210
Max Phase: Preclinical
Molecular Formula: C15H11N3O4
Molecular Weight: 297.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1N=C(Cc2cccn2-c2ccc(C(=O)O)cc2)C(=O)N1
Standard InChI: InChI=1S/C15H11N3O4/c19-13-12(16-15(22)17-13)8-11-2-1-7-18(11)10-5-3-9(4-6-10)14(20)21/h1-7H,8H2,(H,20,21)(H,17,19,22)
Standard InChI Key: DEYKULUVBGUDPO-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: 297.27 | Molecular Weight (Monoisotopic): 297.0750 | AlogP: 1.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 100.76 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.64 | CX Basic pKa: ┄ | CX LogP: 1.87 | CX LogD: -2.02 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.89 | Np Likeness Score: -0.86 |
| 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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