| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266151
Max Phase: Preclinical
Molecular Formula: C12H17NO4
Molecular Weight: 239.27
Associated Items:
Representations
Canonical SMILES: Cc1cc(=O)c(O)c(CN2CCC(O)CC2)o1
Standard InChI: InChI=1S/C12H17NO4/c1-8-6-10(15)12(16)11(17-8)7-13-4-2-9(14)3-5-13/h6,9,14,16H,2-5,7H2,1H3
Standard InChI Key: DMIJPLCBZSEDRJ-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: 239.27 | Molecular Weight (Monoisotopic): 239.1158 | AlogP: 0.61 | #Rotatable Bonds: 2 |
| 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: 9.38 | CX Basic pKa: 6.62 | CX LogP: -0.27 | CX LogD: -0.35 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.79 | Np Likeness Score: 0.16 |
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):