ID: ALA261480
Chembl Id: CHEMBL261480
PubChem CID: 24827560
Max Phase: Preclinical
Molecular Formula: C26H19Br4NO3
Molecular Weight: 713.06
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1/C(=C/c2cc(Br)c(O)c(Br)c2)CN(Cc2ccccc2)C/C1=C\c1cc(Br)c(O)c(Br)c1
Standard InChI: InChI=1S/C26H19Br4NO3/c27-20-8-16(9-21(28)25(20)33)6-18-13-31(12-15-4-2-1-3-5-15)14-19(24(18)32)7-17-10-22(29)26(34)23(30)11-17/h1-11,33-34H,12-14H2/b18-6+,19-7+
Standard InChI Key: RVLRWVJJHPJQJG-JRGWAENISA-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: 713.06 | Molecular Weight (Monoisotopic): 708.8098 | AlogP: 7.70 | #Rotatable Bonds: 4 |
| 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: 6.03 | CX Basic pKa: 5.10 | CX LogP: 8.04 | CX LogD: 6.27 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.27 | Np Likeness Score: -0.27 |
| 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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