| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269800
Max Phase: Preclinical
Molecular Formula: C12H17NO3
Molecular Weight: 223.27
Associated Items:
Representations
Canonical SMILES: Cc1cc(=O)c(O)c(CN2CCCCC2)o1
Standard InChI: InChI=1S/C12H17NO3/c1-9-7-10(14)12(15)11(16-9)8-13-5-3-2-4-6-13/h7,15H,2-6,8H2,1H3
Standard InChI Key: CUBQYAUDOIVNDG-UHFFFAOYSA-N
Associated Targets(non-human)
Mycolicibacterium smegmatis 8003 Activities
Molecule Features
| Natural Product: Yes | 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: 223.27 | Molecular Weight (Monoisotopic): 223.1208 | AlogP: 1.64 | #Rotatable Bonds: 2 |
| 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: 9.52 | CX Basic pKa: 7.13 | CX LogP: 1.26 | CX LogD: 1.06 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.83 | Np Likeness Score: -0.10 |
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):