| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2287172
Max Phase: Preclinical
Molecular Formula: C14H19BrClNO
Molecular Weight: 332.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(NC(=O)C(Br)C(C)(C)C)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C14H19BrClNO/c1-9(10-5-7-11(16)8-6-10)17-13(18)12(15)14(2,3)4/h5-9,12H,1-4H3,(H,17,18)
Standard InChI Key: LOGHWBBZMUTRQJ-UHFFFAOYSA-N
Associated Targets(non-human)
Pyricularia grisea 1253 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: 332.67 | Molecular Weight (Monoisotopic): 331.0339 | AlogP: 4.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.59 | CX Basic pKa: | CX LogP: 4.50 | CX LogD: 4.50 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.82 | Np Likeness Score: -0.96 |
References
| 1. MANABE A, MAEDA K, ENOMOTO M, TAKANO H, KATOH T, YAMADA Y, OGURI Y. (2002) Synthesis and Fungicidal Activity of -Cyanoacetamide Derivatives: Discovery of a New Rice Blast Fungicide, Diclocymet (S-2900), 27 (3): [10.1584/jpestics.27.257] |
Source
Source(1):