ID: ALA5274714
Chembl Id: CHEMBL5274714
Max Phase: Preclinical
Molecular Formula: C16H24N2O4
Molecular Weight: 308.38
Associated Items:
Canonical SMILES: Cc1cc(=O)c(O)c(CN2CCC(N3CCOCC3)CC2)o1
Standard InChI: InChI=1S/C16H24N2O4/c1-12-10-14(19)16(20)15(22-12)11-17-4-2-13(3-5-17)18-6-8-21-9-7-18/h10,13,20H,2-9,11H2,1H3
Standard InChI Key: HSWDYVHMDLNJFH-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: 308.38 | Molecular Weight (Monoisotopic): 308.1736 | AlogP: 0.95 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.39 | CX Basic pKa: 7.29 | CX LogP: 0.22 | CX LogD: -0.04 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.90 | Np Likeness Score: -0.57 |
| 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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