| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA258671
Max Phase: Preclinical
Molecular Formula: C13H6Br4O3
Molecular Weight: 529.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
Standard InChI: InChI=1S/C13H6Br4O3/c14-7-1-5(2-8(15)12(7)19)11(18)6-3-9(16)13(20)10(17)4-6/h1-4,19-20H
Standard InChI Key: HPDJOPVEPSPVPX-UHFFFAOYSA-N
Associated Targets(Human)
U-937 7138 Activities
Associated Targets(non-human)
RmtA 95 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 529.80 | Molecular Weight (Monoisotopic): 525.7050 | AlogP: 5.38 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.86 | CX Basic pKa: | CX LogP: 5.90 | CX LogD: 2.21 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.51 | Np Likeness Score: 0.09 |
References
| 1. Mai A, Cheng D, Bedford MT, Valente S, Nebbioso A, Perrone A, Brosch G, Sbardella G, De Bellis F, Miceli M, Altucci L.. (2008) epigenetic multiple ligands: mixed histone/protein methyltransferase, acetyltransferase, and class III deacetylase (sirtuin) inhibitors., 51 (7): [PMID:18348515] [10.1021/jm701595q] |
Source
Source(1):