| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2229709
Max Phase: Preclinical
Molecular Formula: C13H16N2O
Molecular Weight: 216.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)NCCCc1c[nH]c2ccccc12
Standard InChI: InChI=1S/C13H16N2O/c1-10(16)14-8-4-5-11-9-15-13-7-3-2-6-12(11)13/h2-3,6-7,9,15H,4-5,8H2,1H3,(H,14,16)
Standard InChI Key: CSFBYQFLVJSVHA-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: 216.28 | Molecular Weight (Monoisotopic): 216.1263 | AlogP: 2.24 | #Rotatable Bonds: 4 |
| Polar Surface Area: 44.89 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.75 | CX LogD: 1.75 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.76 | Np Likeness Score: -0.49 |
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):