| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281507
Max Phase: Preclinical
Molecular Formula: C15H23NO3
Molecular Weight: 265.35
Associated Items:
Representations
Canonical SMILES: CCCC1CCN(Cc2oc(C)cc(=O)c2O)CC1
Standard InChI: InChI=1S/C15H23NO3/c1-3-4-12-5-7-16(8-6-12)10-14-15(18)13(17)9-11(2)19-14/h9,12,18H,3-8,10H2,1-2H3
Standard InChI Key: ZYHUMROYBCXZOK-UHFFFAOYSA-N
Associated Targets(non-human)
Mycolicibacterium smegmatis 8003 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 265.35 | Molecular Weight (Monoisotopic): 265.1678 | AlogP: 2.67 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.68 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.49 | CX Basic pKa: 7.24 | CX LogP: 2.44 | CX LogD: 2.19 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.91 | Np Likeness Score: 0.00 |
References
| 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] |
Source
Source(1):