ID: ALA265210
Chembl Id: CHEMBL265210
PubChem CID: 24828736
Max Phase: Preclinical
Molecular Formula: C20H12Br4N2O4
Molecular Weight: 663.94
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1cc(Br)c(O)c(Br)c1)c1ccc(C(=O)Nc2cc(Br)c(O)c(Br)c2)cc1
Standard InChI: InChI=1S/C20H12Br4N2O4/c21-13-5-11(6-14(22)17(13)27)25-19(29)9-1-2-10(4-3-9)20(30)26-12-7-15(23)18(28)16(24)8-12/h1-8,27-28H,(H,25,29)(H,26,30)
Standard InChI Key: NTKSLIGBTFAQPK-UHFFFAOYSA-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: 663.94 | Molecular Weight (Monoisotopic): 659.7531 | AlogP: 6.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.66 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.42 | CX Basic pKa: ┄ | CX LogP: 6.62 | CX LogD: 5.13 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.24 | Np Likeness Score: -0.51 |
| 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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