| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2229706
Max Phase: Preclinical
Molecular Formula: C12H14N2O2
Molecular Weight: 218.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COn1c(CNC(C)=O)cc2ccccc21
Standard InChI: InChI=1S/C12H14N2O2/c1-9(15)13-8-11-7-10-5-3-4-6-12(10)14(11)16-2/h3-7H,8H2,1-2H3,(H,13,15)
Standard InChI Key: NEQYKRCPPDBUKX-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: 218.26 | Molecular Weight (Monoisotopic): 218.1055 | AlogP: 1.34 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.26 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.64 | CX LogD: 0.64 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.84 | Np Likeness Score: -0.63 |
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):