| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2286781
Max Phase: Preclinical
Molecular Formula: C11H26Cl2N2O2S
Molecular Weight: 248.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSCCC(N)C(N)CCCCCC(=O)O.Cl.Cl
Standard InChI: InChI=1S/C11H24N2O2S.2ClH/c1-16-8-7-10(13)9(12)5-3-2-4-6-11(14)15;;/h9-10H,2-8,12-13H2,1H3,(H,14,15);2*1H
Standard InChI Key: KSGSXMSNVNIZGC-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: 248.39 | Molecular Weight (Monoisotopic): 248.1558 | AlogP: 1.43 | #Rotatable Bonds: 10 |
| Polar Surface Area: 89.34 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.50 | CX Basic pKa: 9.97 | CX LogP: -1.27 | CX LogD: -1.49 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.51 | Np Likeness Score: 0.40 |
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):