ID: ALA1767107
Max Phase: Preclinical
Molecular Formula: C17H12Br2O4
Molecular Weight: 440.09
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1oc2ccc(O)cc2c1C(=O)c1cc(Br)c(O)c(Br)c1
Standard InChI: InChI=1S/C17H12Br2O4/c1-2-13-15(10-7-9(20)3-4-14(10)23-13)16(21)8-5-11(18)17(22)12(19)6-8/h3-7,20,22H,2H2,1H3
Standard InChI Key: QWHPIJVTUFQZOL-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 440.09 | Molecular Weight (Monoisotopic): 437.9102 | AlogP: 5.16 | #Rotatable Bonds: 3 |
| 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: 5.11 | CX Basic pKa: | CX LogP: 5.24 | CX LogD: 3.37 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.55 | Np Likeness Score: 0.48 |
| 1. Wempe MF, Jutabha P, Quade B, Iwen TJ, Frick MM, Ross IR, Rice PJ, Anzai N, Endou H.. (2011) Developing potent human uric acid transporter 1 (hURAT1) inhibitors., 54 (8): [PMID:21449597] [10.1021/jm1015022] |
| 2. (2016) Use of small molecule inhibitors targeting eya tyrosine phosphatase, |
| 3. (2017) Use of small molecule inhibitors targeting EYA tyrosine phosphatase, |
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