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ID: ALA5205112
Max Phase: Preclinical
Molecular Formula: C19H19N3O6
Molecular Weight: 368.35
Associated Items:
Representations
Canonical SMILES: N.O=C(O)c1cc(-c2ccc(CNCc3ccc([N+](=O)[O-])cc3)o2)ccc1O
Standard InChI: InChI=1S/C19H16N2O6.H3N/c22-17-7-3-13(9-16(17)19(23)24)18-8-6-15(27-18)11-20-10-12-1-4-14(5-2-12)21(25)26;/h1-9,20,22H,10-11H2,(H,23,24);1H3
Standard InChI Key: IPTWVZQNSIVDPO-UHFFFAOYSA-N
Associated Targets(Human)
Hydroxyacid oxidase 1 99 Activities
L-lactate dehydrogenase A chain 1573 Activities
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L-lactate dehydrogenase B chain 463 Activities
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Associated Targets(non-human)
Hydroxyacid oxidase 1 172 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 368.35 | Molecular Weight (Monoisotopic): 368.1008 | AlogP: 3.55 | #Rotatable Bonds: 7 |
| Polar Surface Area: 125.84 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.65 | CX Basic pKa: 7.44 | CX LogP: 1.36 | CX LogD: 1.11 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.43 | Np Likeness Score: -0.93 |
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] |
Source
Source(1):