ID: ALA5268268
Chembl Id: CHEMBL5268268
Max Phase: Preclinical
Molecular Formula: C18H21NO4
Molecular Weight: 315.37
Associated Items:
Canonical SMILES: Cc1cc(=O)c(O)c(CN2CCC(c3ccc(O)cc3)CC2)o1
Standard InChI: InChI=1S/C18H21NO4/c1-12-10-16(21)18(22)17(23-12)11-19-8-6-14(7-9-19)13-2-4-15(20)5-3-13/h2-5,10,14,20,22H,6-9,11H2,1H3
Standard InChI Key: AIEIZARJVXGLET-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: 315.37 | Molecular Weight (Monoisotopic): 315.1471 | AlogP: 2.74 | #Rotatable Bonds: 3 |
| Polar Surface Area: 73.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.33 | CX Basic pKa: 7.25 | CX LogP: 2.38 | CX LogD: 2.12 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.91 | Np Likeness Score: 0.04 |
| 1. He M, Fan M, Peng Z, Wang G.. (2021) An overview of hydroxypyranone and hydroxypyridinone as privileged scaffolds for novel drug discovery., 221 [PMID:34023737] [10.1016/j.ejmech.2021.113546] |
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