| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2010864
Max Phase: Preclinical
Molecular Formula: C14H10F6O4
Molecular Weight: 356.22
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 2-(Methoxycarbonyl)Allyl 2,6-Bis(Trifluoromethyl)Benzoate
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C(COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)C(=O)OC
Standard InChI: InChI=1S/C14H10F6O4/c1-7(11(21)23-2)6-24-12(22)10-8(13(15,16)17)4-3-5-9(10)14(18,19)20/h3-5H,1,6H2,2H3
Standard InChI Key: YZTZUKQRTISQEH-UHFFFAOYSA-N
Associated Targets(non-human)
EMT6 738 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: 356.22 | Molecular Weight (Monoisotopic): 356.0483 | AlogP: 3.61 | #Rotatable Bonds: 4 |
| Polar Surface Area: 52.60 | Molecular Species: | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.28 | CX LogD: 4.28 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.47 | Np Likeness Score: -0.27 |
References
| 1. Kłossowski S, Muchowicz A, Firczuk M, Swiech M, Redzej A, Golab J, Ostaszewski R.. (2012) Studies toward novel peptidomimetic inhibitors of thioredoxin-thioredoxin reductase system., 55 (1): [PMID:22128876] [10.1021/jm201359d] |
Source
Source(1):