ID: ALA2288442
Chembl Id: CHEMBL2288442
PubChem CID: 76323877
Max Phase: Preclinical
Molecular Formula: C10H12N2O4
Molecular Weight: 224.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCNC(=O)Oc1ccc([N+](=O)[O-])c(C)c1
Standard InChI: InChI=1S/C10H12N2O4/c1-3-11-10(13)16-8-4-5-9(12(14)15)7(2)6-8/h4-6H,3H2,1-2H3,(H,11,13)
Standard InChI Key: DDJITWNOXCHBKL-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: 224.22 | Molecular Weight (Monoisotopic): 224.0797 | AlogP: 2.01 | #Rotatable Bonds: 3 |
| Polar Surface Area: 81.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.28 | CX LogD: 2.28 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.63 | Np Likeness Score: -1.44 |
| 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):
