| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA404470
Max Phase: Preclinical
Molecular Formula: C12H6Br4O2
Molecular Weight: 501.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1c(Br)ccc(Br)c1Oc1ccc(Br)cc1Br
Standard InChI: InChI=1S/C12H6Br4O2/c13-6-1-4-10(9(16)5-6)18-12-8(15)3-2-7(14)11(12)17/h1-5,17H
Standard InChI Key: PYKBZBUUXMVRBL-UHFFFAOYSA-N
Associated Targets(Human)
MCF7 126967 Activities
Associated Targets(non-human)
Streptomyces 126 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: Yes | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 501.79 | Molecular Weight (Monoisotopic): 497.7101 | AlogP: 6.23 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.51 | CX Basic pKa: | CX LogP: 6.24 | CX LogD: 5.33 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.53 | Np Likeness Score: 0.40 |
References
| 1. Zhang H, Skildum A, Stromquist E, Rose-Hellekant T, Chang LC.. (2008) Bioactive polybrominated diphenyl ethers from the marine sponge Dysidea sp., 71 (2): [PMID:18198840] [10.1021/np070244y] |
Source
Source(1):