ID: ALA4287926
Max Phase: Preclinical
Molecular Formula: C16H11IO3
Molecular Weight: 378.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1oc2ccccc2c1C(=O)c1ccc(O)c(I)c1
Standard InChI: InChI=1S/C16H11IO3/c1-9-15(11-4-2-3-5-14(11)20-9)16(19)10-6-7-13(18)12(17)8-10/h2-8,18H,1H3
Standard InChI Key: BCZJNMTWGUDJGX-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 378.17 | Molecular Weight (Monoisotopic): 377.9753 | AlogP: 4.28 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.44 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.70 | CX Basic pKa: | CX LogP: 4.42 | CX LogD: 3.65 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.54 | Np Likeness Score: -0.23 |
| 1. (2016) Use of small molecule inhibitors targeting eya tyrosine phosphatase, |
| 2. (2017) Use of small molecule inhibitors targeting EYA tyrosine phosphatase, |
Source(1):
