| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2287980
Max Phase: Preclinical
Molecular Formula: C22H19F3N2O2
Molecular Weight: 400.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)OC(c1cnccc1C(F)(F)F)c1ccc2c3c(cccc13)CC2
Standard InChI: InChI=1S/C22H19F3N2O2/c1-27(2)21(28)29-20(17-12-26-11-10-18(17)22(23,24)25)16-9-8-14-7-6-13-4-3-5-15(16)19(13)14/h3-5,8-12,20H,6-7H2,1-2H3
Standard InChI Key: HLPIZFMHQWIZDK-UHFFFAOYSA-N
Associated Targets(non-human)
Obtusifoliol 14-alpha demethylase 4 Activities
Oryza sativa 2923 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Schoenoplectiella juncoides 1014 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Echinochloa oryzicola 1513 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 400.40 | Molecular Weight (Monoisotopic): 400.1399 | AlogP: 5.14 | #Rotatable Bonds: 3 |
| Polar Surface Area: 42.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.38 | CX LogP: 4.76 | CX LogD: 4.76 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.61 | Np Likeness Score: -0.72 |
References
| 1. Nakayama H, Koyanagi T, Kikugawa H, Sano M, Ohno K, Fushikida K, Uenishi J. (2012) Synthesis of novel aryl(4-substituted pyridin-3-yl)methyl carbamates and their herbicidal activity, 37 (1): [10.1584/jpestics.D11-022] |
Source
Source(1):