ID: ALA2286786
Chembl Id: CHEMBL2286786
PubChem CID: 11358626
Max Phase: Preclinical
Molecular Formula: C13H24N2O2S2
Molecular Weight: 304.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)CCCCCC1NC(=S)NC1CCSC
Standard InChI: InChI=1S/C13H24N2O2S2/c1-17-12(16)7-5-3-4-6-10-11(8-9-19-2)15-13(18)14-10/h10-11H,3-9H2,1-2H3,(H2,14,15,18)
Standard InChI Key: YFIKKJICOIKHTA-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: 304.48 | Molecular Weight (Monoisotopic): 304.1279 | AlogP: 2.08 | #Rotatable Bonds: 9 |
| 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: 2.41 | CX LogD: 2.41 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.39 | Np Likeness Score: 0.02 |
| 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(1):
