| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2286176
Max Phase: Preclinical
Molecular Formula: C10H7F2NO2
Molecular Weight: 211.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)Cc1c[nH]c2c(F)cc(F)cc12
Standard InChI: InChI=1S/C10H7F2NO2/c11-6-2-7-5(1-9(14)15)4-13-10(7)8(12)3-6/h2-4,13H,1H2,(H,14,15)
Standard InChI Key: NTDMXSJQNSXGNJ-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: 211.17 | Molecular Weight (Monoisotopic): 211.0445 | AlogP: 2.07 | #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: 3.79 | CX Basic pKa: | CX LogP: 2.00 | CX LogD: -1.27 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.80 | Np Likeness Score: -0.75 |
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):