ID: ALA261767
Chembl Id: CHEMBL261767
PubChem CID: 24827557
Max Phase: Preclinical
Molecular Formula: C20H16Br3NO3
Molecular Weight: 558.06
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1C/C(=C\c2ccc(O)c(Br)c2)C(=O)/C(=C/c2cc(Br)c(O)c(Br)c2)C1
Standard InChI: InChI=1S/C20H16Br3NO3/c1-24-9-13(4-11-2-3-18(25)15(21)6-11)19(26)14(10-24)5-12-7-16(22)20(27)17(23)8-12/h2-8,25,27H,9-10H2,1H3/b13-4+,14-5+
Standard InChI Key: XPAVDMZYRDQBEQ-PCSLFHOQSA-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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| 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 |
|---|
| Molecular Weight: 558.06 | Molecular Weight (Monoisotopic): 554.8680 | AlogP: 5.37 | #Rotatable Bonds: 2 |
| Polar Surface Area: 60.77 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.29 | CX Basic pKa: 4.97 | CX LogP: 5.75 | CX LogD: 4.68 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.49 | Np Likeness Score: 0.10 |
| 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] |
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