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ID: ALA5189842
Max Phase: Preclinical
Molecular Formula: C19H20N2O4
Molecular Weight: 323.35
Associated Items:
Representations
Canonical SMILES: N.O=C(O)c1cc(-c2ccc(CNCc3ccccc3)o2)ccc1O
Standard InChI: InChI=1S/C19H17NO4.H3N/c21-17-8-6-14(10-16(17)19(22)23)18-9-7-15(24-18)12-20-11-13-4-2-1-3-5-13;/h1-10,20-21H,11-12H2,(H,22,23);1H3
Standard InChI Key: BOKDBZPQLCUKAX-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
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: 323.35 | Molecular Weight (Monoisotopic): 323.1158 | AlogP: 3.64 | #Rotatable Bonds: 6 |
| Polar Surface Area: 82.70 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.65 | CX Basic pKa: 7.88 | CX LogP: 1.41 | CX LogD: 1.30 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.64 | Np Likeness Score: -0.64 |
References
| 1. Moya-Garzon MD, Rodriguez-Rodriguez B, Martin-Higueras C, Franco-Montalban F, Fernandes MX, Gomez-Vidal JA, Pey AL, Salido E, Diaz-Gavilan M.. (2022) New salicylic acid derivatives, double inhibitors of glycolate oxidase and lactate dehydrogenase, as effective agents decreasing oxalate production., 237 [PMID:35500475] [10.1016/j.ejmech.2022.114396] |
