| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2286775
Max Phase: Preclinical
Molecular Formula: C9H19ClN2O3
Molecular Weight: 202.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CCCCC/C(CN)=N\O.Cl
Standard InChI: InChI=1S/C9H18N2O3.ClH/c1-14-9(12)6-4-2-3-5-8(7-10)11-13;/h13H,2-7,10H2,1H3;1H/b11-8+;
Standard InChI Key: XHQHQDWNWDYTOZ-YGCVIUNWSA-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: 202.25 | Molecular Weight (Monoisotopic): 202.1317 | AlogP: 0.90 | #Rotatable Bonds: 7 |
| Polar Surface Area: 84.91 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.44 | CX Basic pKa: 9.92 | CX LogP: 0.02 | CX LogD: -0.90 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.21 | 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):