ID: ALA259576
Chembl Id: CHEMBL259576
PubChem CID: 24828060
Max Phase: Preclinical
Molecular Formula: C21H18Br2O4
Molecular Weight: 494.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C(=O)/C=C/c1ccc(O)c(Br)c1)C(=O)/C=C/c1ccc(O)c(Br)c1
Standard InChI: InChI=1S/C21H18Br2O4/c1-21(2,19(26)9-5-13-3-7-17(24)15(22)11-13)20(27)10-6-14-4-8-18(25)16(23)12-14/h3-12,24-25H,1-2H3/b9-5+,10-6+
Standard InChI Key: WLVZRCYQNHFZTA-NXZHAISVSA-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 |
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| Molecular Weight: 494.18 | Molecular Weight (Monoisotopic): 491.9572 | AlogP: 5.51 | #Rotatable Bonds: 6 |
| Polar Surface Area: 74.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.38 | CX Basic pKa: ┄ | CX LogP: 7.08 | CX LogD: 6.71 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.41 | Np Likeness Score: 0.28 |
| 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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