ID: ALA4290672
Max Phase: Preclinical
Molecular Formula: C18H14I2O4
Molecular Weight: 548.11
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(O)Cc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
Standard InChI: InChI=1S/C18H14I2O4/c1-9(21)6-15-16(11-4-2-3-5-14(11)24-15)17(22)10-7-12(19)18(23)13(20)8-10/h2-5,7-9,21,23H,6H2,1H3
Standard InChI Key: SUAFCPJOVOKXGL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 548.11 | Molecular Weight (Monoisotopic): 547.8982 | AlogP: 4.50 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.67 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.61 | CX Basic pKa: | CX LogP: 4.78 | CX LogD: 3.16 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.37 | Np Likeness Score: 0.37 |
| 1. (2016) Use of small molecule inhibitors targeting eya tyrosine phosphatase, |
| 2. (2017) Use of small molecule inhibitors targeting EYA tyrosine phosphatase, |
Source(1):
