| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2286787
Max Phase: Preclinical
Molecular Formula: C12H22N2O2S2
Molecular Weight: 290.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CCCCCC1NC(=S)NC1CSC
Standard InChI: InChI=1S/C12H22N2O2S2/c1-16-11(15)7-5-3-4-6-9-10(8-18-2)14-12(17)13-9/h9-10H,3-8H2,1-2H3,(H2,13,14,17)
Standard InChI Key: BKPXTIAFSUPAOR-UHFFFAOYSA-N
Associated Targets(non-human)
Arabidopsis thaliana 307 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: 290.45 | Molecular Weight (Monoisotopic): 290.1123 | AlogP: 1.69 | #Rotatable Bonds: 8 |
| Polar Surface Area: 50.36 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.20 | CX LogD: 2.20 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.40 | Np Likeness Score: 0.13 |
References
| 1. Nudelman A, Marcovici-Mizrahi D, Nudelman A, Flint D, Wittenbach V. (2004) Inhibitors of biotin biosynthesis as potential herbicides, 60 (8): [10.1016/j.tet.2003.12.047] |
Source
Source(1):