ID: ALA5174049
Chembl Id: CHEMBL5174049
PubChem CID: 168273984
Max Phase: Preclinical
Molecular Formula: C17H19NO4
Molecular Weight: 301.34
Associated Items:
Canonical SMILES: O=C(O)c1cc(-c2ccc(CN3CCCCC3)o2)ccc1O
Standard InChI: InChI=1S/C17H19NO4/c19-15-6-4-12(10-14(15)17(20)21)16-7-5-13(22-16)11-18-8-2-1-3-9-18/h4-7,10,19H,1-3,8-9,11H2,(H,20,21)
Standard InChI Key: VIFCSESNLGYYPP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: | 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: 301.34 | Molecular Weight (Monoisotopic): 301.1314 | AlogP: 3.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 73.91 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.56 | CX Basic pKa: 8.67 | CX LogP: 0.66 | CX LogD: 0.65 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.91 | Np Likeness Score: -0.73 |
| 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(1):
