| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2229458
Max Phase: Preclinical
Molecular Formula: C15H18O3
Molecular Weight: 246.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CC(C)(C)Oc1ccc(CCC(=O)OC)cc1
Standard InChI: InChI=1S/C15H18O3/c1-5-15(2,3)18-13-9-6-12(7-10-13)8-11-14(16)17-4/h1,6-7,9-10H,8,11H2,2-4H3
Standard InChI Key: PIUIBLKJPUWXQM-UHFFFAOYSA-N
Associated Targets(non-human)
Colletotrichum fragariae 147 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 246.31 | Molecular Weight (Monoisotopic): 246.1256 | AlogP: 2.58 | #Rotatable Bonds: 5 |
| Polar Surface Area: 35.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.97 | CX LogD: 2.97 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.59 | Np Likeness Score: -0.01 |
References
| 1. Meepagala KM, Schrader KK, Burandt CL, Wedge DE, Duke SO.. (2010) New class of algicidal compounds and fungicidal activities derived from a chromene amide of Amyris texana., 58 (17): [PMID:20695429] [10.1021/jf101626g] |
Source
Source(1):