| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4102055
Max Phase: Preclinical
Molecular Formula: C17H16ClNO5
Molecular Weight: 349.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)N(CC(=O)O)OCc2ccc(Cl)cc2)cc1
Standard InChI: InChI=1S/C17H16ClNO5/c1-23-15-8-4-13(5-9-15)17(22)19(10-16(20)21)24-11-12-2-6-14(18)7-3-12/h2-9H,10-11H2,1H3,(H,20,21)
Standard InChI Key: MBGVGTAYGKJRDM-UHFFFAOYSA-N
Associated Targets(non-human)
Aldose reductase 1045 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 349.77 | Molecular Weight (Monoisotopic): 349.0717 | AlogP: 3.01 | #Rotatable Bonds: 7 |
| Polar Surface Area: 76.07 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.30 | CX Basic pKa: | CX LogP: 3.07 | CX LogD: -0.35 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.78 | Np Likeness Score: -0.64 |
References
| 1. Nencetti S, La Motta C, Rossello A, Sartini S, Nuti E, Ciccone L, Orlandini E.. (2017) N-(Aroyl)-N-(arylmethyloxy)-α-alanines: Selective inhibitors of aldose reductase., 25 (12): [PMID:28392277] [10.1016/j.bmc.2017.03.056] |
Source
Source(1):