ID: ALA2271132
Max Phase: Preclinical
Molecular Formula: C10H13NO2
Molecular Weight: 179.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNC(=O)Oc1cc(C)cc(C)c1
Standard InChI: InChI=1S/C10H13NO2/c1-7-4-8(2)6-9(5-7)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)
Standard InChI Key: CVQODEWAPZVVBU-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: Yes | 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 179.22 | Molecular Weight (Monoisotopic): 179.0946 | AlogP: 2.02 | #Rotatable Bonds: 1 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.50 | CX LogD: 2.50 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.72 | Np Likeness Score: -0.28 |
| 1. Yokoyama A, Ohtsu K, Iwafune T, Nagai T, Ishihara S, Kobara Y, Horio T, Endo S. (2009) A useful new insecticide bioassay using first-instar larvae of a net-spinning caddisfly, Cheumatopsyche brevilineata (Trichoptera: Hydropsychidae), 34 (1): [10.1584/jpestics.G08-26] |
Source(1):
