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ID: ALA4281427
Max Phase: Preclinical
Molecular Formula: C19H16I2O4
Molecular Weight: 562.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(O)CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
Standard InChI: InChI=1S/C19H16I2O4/c1-10(22)6-7-16-17(12-4-2-3-5-15(12)25-16)18(23)11-8-13(20)19(24)14(21)9-11/h2-5,8-10,22,24H,6-7H2,1H3
Standard InChI Key: VHPZHWQAFHIRNX-UHFFFAOYSA-N
Associated Targets(Human)
EYA3 Tbio Eyes absent homolog 3 (40 Activities)
HUVEC (11049 Activities)
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Associated Targets(non-human)
Aorta (52 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 562.14 | Molecular Weight (Monoisotopic): 561.9138 | AlogP: 4.89 | #Rotatable Bonds: 5 |
| 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: 5.29 | CX LogD: 3.68 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.34 | Np Likeness Score: 0.46 |
References
| 1. (2016) Use of small molecule inhibitors targeting eya tyrosine phosphatase, |
| 2. (2017) Use of small molecule inhibitors targeting EYA tyrosine phosphatase, |
Source
Source(1):