ID: ALA2288446
Chembl Id: CHEMBL2288446
Cas Number: 6320-72-5
PubChem CID: 233213
Max Phase: Preclinical
Molecular Formula: C13H10N2O4
Molecular Weight: 258.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C13H10N2O4/c16-13(14-10-4-2-1-3-5-10)19-12-8-6-11(7-9-12)15(17)18/h1-9H,(H,14,16)
Standard InChI Key: AMDMIQQYEPTUSI-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: 258.23 | Molecular Weight (Monoisotopic): 258.0641 | AlogP: 3.21 | #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: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.68 | Np Likeness Score: -1.42 |
| 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):
