ID: ALA5181953
Chembl Id: CHEMBL5181953
PubChem CID: 168273440
Max Phase: Preclinical
Molecular Formula: C28H26N2O6
Molecular Weight: 486.52
Associated Items:
Canonical SMILES: Cc1nc(-c2ccccc2)c(CCOc2ccc(CN(CC(=O)O)C(=O)Oc3ccccc3)cc2)o1
Standard InChI: InChI=1S/C28H26N2O6/c1-20-29-27(22-8-4-2-5-9-22)25(35-20)16-17-34-23-14-12-21(13-15-23)18-30(19-26(31)32)28(33)36-24-10-6-3-7-11-24/h2-15H,16-19H2,1H3,(H,31,32)
Standard InChI Key: ATWNZBAOHHIADR-UHFFFAOYSA-N
| 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: 486.52 | Molecular Weight (Monoisotopic): 486.1791 | AlogP: 5.36 | #Rotatable Bonds: 10 |
| Polar Surface Area: 102.10 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.43 | CX Basic pKa: 0.87 | CX LogP: 4.54 | CX LogD: 1.15 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.32 | Np Likeness Score: -0.71 |
| 1. Sahin C, Magomedova L, Ferreira TAM, Liu J, Tiefenbach J, Alves PS, Queiroz FJG, Oliveira AS, Bhattacharyya M, Grouleff J, Nogueira PCN, Silveira ER, Moreira DC, Leite JRSA, Brand GD, Uehling D, Poda G, Krause H, Cummins CL, Romeiro LAS.. (2022) Phenolic Lipids Derived from Cashew Nut Shell Liquid to Treat Metabolic Diseases., 65 (3.0): [PMID:35089724] [10.1021/acs.jmedchem.1c01542] |
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