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ID: ALA259602
Max Phase: Preclinical
Molecular Formula: C17H10Br4O3
Molecular Weight: 581.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1c(O)cc(Br)cc1Br)/C=C/c1c(O)cc(Br)cc1Br
Standard InChI: InChI=1S/C17H10Br4O3/c18-9-5-14(20)12(16(23)7-9)3-1-11(22)2-4-13-15(21)6-10(19)8-17(13)24/h1-8,23-24H/b3-1+,4-2+
Standard InChI Key: DAQGETSBTHUXCB-ZPUQHVIOSA-N
Associated Targets(Human)
Protein-arginine N-methyltransferase 1 867 Activities
Histone-lysine N-methyltransferase SETD7 390 Activities
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U-937 7138 Activities
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Associated Targets(non-human)
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 |
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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: 581.88 | Molecular Weight (Monoisotopic): 577.7363 | AlogP: 6.44 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.34 | CX Basic pKa: | CX LogP: 7.29 | CX LogD: 6.90 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.41 | Np Likeness Score: 0.29 |
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):