ID: ALA5287998
Chembl Id: CHEMBL5287998
Max Phase: Preclinical
Molecular Formula: C18H13NO4
Molecular Weight: 307.31
Associated Items:
Canonical SMILES: O=C1CC2(C(=O)N1)c1ccc(O)cc1C=Cc1cc(O)ccc12
Standard InChI: InChI=1S/C18H13NO4/c20-12-3-5-14-10(7-12)1-2-11-8-13(21)4-6-15(11)18(14)9-16(22)19-17(18)23/h1-8,20-21H,9H2,(H,19,22,23)
Standard InChI Key: CENMICNECJQEBB-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: | 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: 307.31 | Molecular Weight (Monoisotopic): 307.0845 | AlogP: 1.91 | #Rotatable Bonds: 0 |
| Polar Surface Area: 86.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.99 | CX Basic pKa: | CX LogP: 2.13 | CX LogD: 2.12 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.65 | Np Likeness Score: 0.82 |
| 1. Kousaxidis A, Petrou A, Lavrentaki V, Fesatidou M, Nicolaou I, Geronikaki A.. (2020) Aldose reductase and protein tyrosine phosphatase 1B inhibitors as a promising therapeutic approach for diabetes mellitus., 207 [PMID:32871344] [10.1016/j.ejmech.2020.112742] |
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