ID: ALA4247590
Chembl Id: CHEMBL4247590
Cas Number: 330977-65-6
PubChem CID: 825547
Max Phase: Preclinical
Molecular Formula: C12H8O5
Molecular Weight: 232.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=Cc1ccc(-c2ccc(O)c(C(=O)O)c2)o1
Standard InChI: InChI=1S/C12H8O5/c13-6-8-2-4-11(17-8)7-1-3-10(14)9(5-7)12(15)16/h1-6,14H,(H,15,16)
Standard InChI Key: CYEKBFDCMORSFM-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 232.19 | Molecular Weight (Monoisotopic): 232.0372 | AlogP: 2.16 | #Rotatable Bonds: 3 |
| Polar Surface Area: 87.74 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.65 | CX Basic pKa: ┄ | CX LogP: 2.32 | CX LogD: -1.19 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.79 | Np Likeness Score: 0.02 |
| 1. Moya-Garzón MD, Martín Higueras C, Peñalver P, Romera M, Fernandes MX, Franco-Montalbán F, Gómez-Vidal JA, Salido E, Díaz-Gavilán M.. (2018) Salicylic Acid Derivatives Inhibit Oxalate Production in Mouse Hepatocytes with Primary Hyperoxaluria Type 1., 61 (16): [PMID:30028141] [10.1021/acs.jmedchem.8b00399] |
| 2. 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] |
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