| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2286776
Max Phase: Preclinical
Molecular Formula: C8H17ClN2O3
Molecular Weight: 188.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NC/C(CCCCCC(=O)O)=N/O
Standard InChI: InChI=1S/C8H16N2O3.ClH/c9-6-7(10-13)4-2-1-3-5-8(11)12;/h13H,1-6,9H2,(H,11,12);1H/b10-7+;
Standard InChI Key: YIHCSLNFKMFQRF-HCUGZAAXSA-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: 188.23 | Molecular Weight (Monoisotopic): 188.1161 | AlogP: 0.81 | #Rotatable Bonds: 7 |
| Polar Surface Area: 95.91 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.32 | CX Basic pKa: 8.56 | CX LogP: -1.92 | CX LogD: -1.94 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.24 | Np Likeness Score: 0.52 |
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):