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ID: ALA260149
Max Phase: Preclinical
Molecular Formula: C20H14Br4O3
Molecular Weight: 621.94
Molecule Type: Small molecule
Associated Items:
Representations
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
Associated Targets(Human)
U-937 (7138 Activities)
PRMT1 Tchem Protein-arginine N-methyltransferase 1 (867 Activities)
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CARM1 Tchem Histone-arginine methyltransferase CARM1 (564 Activities)
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SETD7 Tchem Histone-lysine N-methyltransferase SETD7 (390 Activities)
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SIRT1 Tchem NAD-dependent deacetylase sirtuin 1 (3505 Activities)
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SIRT2 Tchem NAD-dependent deacetylase sirtuin 2 (3979 Activities)
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Associated Targets(non-human)
rmtA RmtA (95 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| 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 |
References
| 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] |
Source
Source(1):