ID: ALA2288448
Chembl Id: CHEMBL2288448
PubChem CID: 76316535
Max Phase: Preclinical
Molecular Formula: C14H12N2O4
Molecular Weight: 272.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(OC(=O)Nc2ccccc2)ccc1[N+](=O)[O-]
Standard InChI: InChI=1S/C14H12N2O4/c1-10-9-12(7-8-13(10)16(18)19)20-14(17)15-11-5-3-2-4-6-11/h2-9H,1H3,(H,15,17)
Standard InChI Key: ZJNVFBXHSDXFSH-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: 272.26 | Molecular Weight (Monoisotopic): 272.0797 | AlogP: 3.51 | #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: 12.86 | CX Basic pKa: ┄ | CX LogP: 3.94 | CX LogD: 3.94 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: -1.50 |
| 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):
