ID: ALA406108
Chembl Id: CHEMBL406108
PubChem CID: 24828597
Max Phase: Preclinical
Molecular Formula: C17H14Br4N2O4
Molecular Weight: 629.93
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CCCC(=O)Nc1cc(Br)c(O)c(Br)c1)Nc1cc(Br)c(O)c(Br)c1
Standard InChI: InChI=1S/C17H14Br4N2O4/c18-10-4-8(5-11(19)16(10)26)22-14(24)2-1-3-15(25)23-9-6-12(20)17(27)13(21)7-9/h4-7,26-27H,1-3H2,(H,22,24)(H,23,25)
Standard InChI Key: UGQVQKWFSUKLCH-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 |
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| Molecular Weight: 629.93 | Molecular Weight (Monoisotopic): 625.7687 | AlogP: 5.90 | #Rotatable Bonds: 6 |
| 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: 6.44 | CX Basic pKa: ┄ | CX LogP: 5.38 | CX LogD: 3.92 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.30 | Np Likeness Score: -0.46 |
| 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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