| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2272830
Max Phase: Preclinical
Molecular Formula: C14H15ClFN3O3
Molecular Weight: 327.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(-c2cc(OC(C)C)c(Cl)cc2F)c(C)c1[N+](=O)[O-]
Standard InChI: InChI=1S/C14H15ClFN3O3/c1-7(2)22-13-6-12(11(16)5-10(13)15)18-9(4)14(19(20)21)8(3)17-18/h5-7H,1-4H3
Standard InChI Key: BTAFBXPRXWCTND-UHFFFAOYSA-N
Associated Targets(non-human)
Scenedesmus acutus 534 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 327.74 | Molecular Weight (Monoisotopic): 327.0786 | AlogP: 3.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.87 | CX LogP: 3.69 | CX LogD: 3.69 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.63 | Np Likeness Score: -2.10 |
References
| 1. KOHNO H, OGINO C, IIDA T, TAKASUKA S, SATO Y, NICOLAUS B, BOGER P, WAKABAYASHI K. (1995) Peroxidizing Phytotoxic Activity of Pyrazoles, 20 (2): [10.1584/jpestics.20.137] |
Source
Source(1):