| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5201241
Max Phase: Preclinical
Molecular Formula: C15H20O4
Molecular Weight: 264.32
Associated Items:
Representations
Canonical SMILES: CCCOC(=O)c1ccccc1C(=O)OC(C)CC
Standard InChI: InChI=1S/C15H20O4/c1-4-10-18-14(16)12-8-6-7-9-13(12)15(17)19-11(3)5-2/h6-9,11H,4-5,10H2,1-3H3
Standard InChI Key: HKGSVJNOFJVAJV-UHFFFAOYSA-N
Associated Targets(non-human)
Proteus vulgaris 5823 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: 264.32 | Molecular Weight (Monoisotopic): 264.1362 | AlogP: 3.21 | #Rotatable Bonds: 6 |
| Polar Surface Area: 52.60 | Molecular Species: | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.16 | CX LogD: 4.16 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.74 | Np Likeness Score: -0.40 |
References
| 1. Li K, Chen S, Pang X, Cai J, Zhang X, Liu Y, Zhu Y, Zhou X.. (2022) Natural products from mangrove sediments-derived microbes: Structural diversity, bioactivities, biosynthesis, and total synthesis., 230 [PMID:35063731] [10.1016/j.ejmech.2022.114117] |
Source
Source(1):