ID: ALA2288458
Chembl Id: CHEMBL2288458
Cas Number: 7305-12-6
PubChem CID: 299066
Max Phase: Preclinical
Molecular Formula: C9H10N2O3S
Molecular Weight: 226.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)C(=O)Sc1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C9H10N2O3S/c1-10(2)9(12)15-8-5-3-7(4-6-8)11(13)14/h3-6H,1-2H3
Standard InChI Key: QKSKIUDSFMQCKY-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: 226.26 | Molecular Weight (Monoisotopic): 226.0412 | AlogP: 2.37 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.45 | Molecular Species: ┄ | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.11 | CX LogD: 2.11 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.44 | Np Likeness Score: -1.90 |
| 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):
