ID: ALA2288454
Chembl Id: CHEMBL2288454
PubChem CID: 11805868
Max Phase: Preclinical
Molecular Formula: C10H10N2OS
Molecular Weight: 206.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)C(=S)Oc1ccc(C#N)cc1
Standard InChI: InChI=1S/C10H10N2OS/c1-12(2)10(14)13-9-5-3-8(7-11)4-6-9/h3-6H,1-2H3
Standard InChI Key: GTTAZAJSJDMXSJ-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: 206.27 | Molecular Weight (Monoisotopic): 206.0514 | AlogP: 1.78 | #Rotatable Bonds: 1 |
| Polar Surface Area: 36.26 | Molecular Species: ┄ | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.44 | CX LogD: 2.44 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.66 | Np Likeness Score: -1.32 |
| 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):
