ID: ALA2435489
Chembl Id: CHEMBL2435489
Cas Number: 374818-88-9
PubChem CID: 21906919
Max Phase: Preclinical
Molecular Formula: C17H15NO3
Molecular Weight: 281.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)Cn1ccc2cc(OCc3ccccc3)ccc21
Standard InChI: InChI=1S/C17H15NO3/c19-17(20)11-18-9-8-14-10-15(6-7-16(14)18)21-12-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,19,20)
Standard InChI Key: UBNHOGJXPXHSPR-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: 281.31 | Molecular Weight (Monoisotopic): 281.1052 | AlogP: 3.30 | #Rotatable Bonds: 5 |
| Polar Surface Area: 51.46 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.97 | CX Basic pKa: ┄ | CX LogP: 3.34 | CX LogD: 0.17 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.78 | Np Likeness Score: -1.05 |
| 1. da Silva FM, dos Santos JC, Campos JL, Mafud AC, Polikarpov I, Figueira AC, Nascimento AS.. (2013) Structure-based identification of novel PPAR gamma ligands., 23 (21): [PMID:24075729] [10.1016/j.bmcl.2013.09.010] |
| 2. 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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