| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2010865
Max Phase: Preclinical
Molecular Formula: C12H10Cl2O4
Molecular Weight: 289.11
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 2-(Methoxycarbonyl)Allyl 2,6-Dichlorobenzoate
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C(COC(=O)c1c(Cl)cccc1Cl)C(=O)OC
Standard InChI: InChI=1S/C12H10Cl2O4/c1-7(11(15)17-2)6-18-12(16)10-8(13)4-3-5-9(10)14/h3-5H,1,6H2,2H3
Standard InChI Key: UOMADYRYTYRTGU-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: 289.11 | Molecular Weight (Monoisotopic): 287.9956 | AlogP: 2.88 | #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: 3.73 | CX LogD: 3.73 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.63 | Np Likeness Score: -0.31 |
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):