| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA441734
Max Phase: Preclinical
Molecular Formula: C15H11BrO2
Molecular Weight: 303.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(O)c(Br)c1)c1ccccc1
Standard InChI: InChI=1S/C15H11BrO2/c16-13-10-11(7-9-15(13)18)6-8-14(17)12-4-2-1-3-5-12/h1-10,18H/b8-6+
Standard InChI Key: SHDGVCJTNDFUEQ-SOFGYWHQSA-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 |
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Properties
| Molecular Weight: 303.16 | Molecular Weight (Monoisotopic): 301.9942 | AlogP: 4.05 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.67 | CX Basic pKa: | CX LogP: 4.36 | CX LogD: 4.17 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.69 | Np Likeness Score: 0.24 |
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):