ID: ALA260149
Chembl Id: CHEMBL260149
PubChem CID: 24827448
Max Phase: Preclinical
Molecular Formula: C20H14Br4O3
Molecular Weight: 621.94
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1/C(=C/c2cc(Br)c(O)c(Br)c2)CCC/C1=C\c1cc(Br)c(O)c(Br)c1
Standard InChI: InChI=1S/C20H14Br4O3/c21-14-6-10(7-15(22)19(14)26)4-12-2-1-3-13(18(12)25)5-11-8-16(23)20(27)17(24)9-11/h4-9,26-27H,1-3H2/b12-4+,13-5+
Standard InChI Key: AZHCKYKRNASTSP-QGVJZHQLSA-N
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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: 621.94 | Molecular Weight (Monoisotopic): 617.7676 | AlogP: 7.37 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.00 | CX Basic pKa: ┄ | CX LogP: 8.06 | CX LogD: 5.88 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.34 | Np Likeness Score: -0.01 |
| 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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