ID: ALA2229812
Max Phase: Preclinical
Molecular Formula: C12H14N2OS2
Molecular Weight: 266.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COn1c(CNC(=S)SC)cc2ccccc21
Standard InChI: InChI=1S/C12H14N2OS2/c1-15-14-10(8-13-12(16)17-2)7-9-5-3-4-6-11(9)14/h3-7H,8H2,1-2H3,(H,13,16)
Standard InChI Key: NNEJHKNYIVHPTC-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 266.39 | Molecular Weight (Monoisotopic): 266.0548 | AlogP: 2.44 | #Rotatable Bonds: 3 |
| Polar Surface Area: 26.19 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.44 | CX Basic pKa: | CX LogP: 2.91 | CX LogD: 2.67 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.86 | Np Likeness Score: -0.74 |
| 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] |
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