ID: ALA3310983
Chembl Id: CHEMBL3310983
PubChem CID: 11984438
Max Phase: Preclinical
Molecular Formula: C10H8Br2O4
Molecular Weight: 351.98
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1c(Br)cc(CC(=O)C(=O)O)cc1Br
Standard InChI: InChI=1S/C10H8Br2O4/c1-16-9-6(11)2-5(3-7(9)12)4-8(13)10(14)15/h2-3H,4H2,1H3,(H,14,15)
Standard InChI Key: BSZPGRZAJGTIKN-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: 351.98 | Molecular Weight (Monoisotopic): 349.8789 | AlogP: 2.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.54 | CX Basic pKa: | CX LogP: 3.28 | CX LogD: -0.25 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.85 | Np Likeness Score: 0.43 |
| 1. Tian LW, Feng Y, Shimizu Y, Pfeifer TA, Wellington C, Hooper JN, Quinn RJ.. (2014) ApoE secretion modulating bromotyrosine derivative from the Australian marine sponge Callyspongia sp., 24 (15): [PMID:24948562] [10.1016/j.bmcl.2014.05.054] |
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