| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2286349
Max Phase: Preclinical
Molecular Formula: C11H9F2NO2
Molecular Weight: 225.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C(=O)O)c1c[nH]c2c(F)cc(F)cc12
Standard InChI: InChI=1S/C11H9F2NO2/c1-5(11(15)16)8-4-14-10-7(8)2-6(12)3-9(10)13/h2-5,14H,1H3,(H,15,16)
Standard InChI Key: HOPCVKDYTJHMQV-UHFFFAOYSA-N
Associated Targets(non-human)
Avena sativa 212 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: 225.19 | Molecular Weight (Monoisotopic): 225.0601 | AlogP: 2.63 | #Rotatable Bonds: 2 |
| Polar Surface Area: 53.09 | Molecular Species: ACID | HBA: 1 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.89 | CX Basic pKa: | CX LogP: 2.54 | CX LogD: -0.68 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.82 | Np Likeness Score: -0.58 |
References
| 1. KATO Y, KATAYAMA M, MARUMO S. (2001) Synthesis of 2-(5, 7-Difluoro-3-indolyl)-propionic Acid (5, 7-F2-IPA) and 2-(5, 7-Difluoro-3-indolyl)isobutyric Acid (5, 7-F2-IIBA) and Their Respective Auxin and Antiauxin Activities, 26 (3): [10.1584/jpestics.26.266] |
Source
Source(1):