| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2229707
Max Phase: Preclinical
Molecular Formula: C15H15NO
Molecular Weight: 225.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)NCc1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C15H15NO/c1-12(17)16-11-13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,16,17)
Standard InChI Key: GHIHPTLFNVRIAL-UHFFFAOYSA-N
Associated Targets(non-human)
Plenodomus lingam 178 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: 225.29 | Molecular Weight (Monoisotopic): 225.1154 | AlogP: 2.99 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.57 | CX LogD: 2.57 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.85 | Np Likeness Score: -0.80 |
References
| 1. Pedras MS, Sarma-Mamillapalle VK.. (2012) Metabolism and metabolites of dithiocarbamates in the plant pathogenic fungus Leptosphaeria maculans., 60 (32): [PMID:22823278] [10.1021/jf302038a] |
Source
Source(1):