ID: ALA2288447
Max Phase: Preclinical
Molecular Formula: C14H10N2O2
Molecular Weight: 238.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1ccc(OC(=O)Nc2ccccc2)cc1
Standard InChI: InChI=1S/C14H10N2O2/c15-10-11-6-8-13(9-7-11)18-14(17)16-12-4-2-1-3-5-12/h1-9H,(H,16,17)
Standard InChI Key: HCNDKZNEGZASFO-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| 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: 238.25 | Molecular Weight (Monoisotopic): 238.0742 | AlogP: 3.17 | #Rotatable Bonds: 2 |
| Polar Surface Area: 62.12 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.86 | CX Basic pKa: | CX LogP: 3.34 | CX LogD: 3.34 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.87 | Np Likeness Score: -1.47 |
| 1. KONNO Y, SHISHIDO T. (1990) Aryl N, N-Dimethylcarbamates, Synergists for Organophosphorus Insecticides against Organophos-phorusresistant Rice Stem Borers, 15 (2): [10.1584/jpestics.15.175] |
Source(1):
