| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2286943
Max Phase: Preclinical
Molecular Formula: C16H20ClNO
Molecular Weight: 277.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CC(C(=O)NC(C)c1ccc(Cl)cc1)C(C)(C)C
Standard InChI: InChI=1S/C16H20ClNO/c1-6-14(16(3,4)5)15(19)18-11(2)12-7-9-13(17)10-8-12/h1,7-11,14H,2-5H3,(H,18,19)
Standard InChI Key: QDWHKLNMRVHFAO-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: 277.80 | Molecular Weight (Monoisotopic): 277.1233 | AlogP: 3.81 | #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: 13.70 | CX Basic pKa: | CX LogP: 3.85 | CX LogD: 3.85 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.84 | Np Likeness Score: -0.86 |
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):