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ID: ALA406574
Max Phase: Preclinical
Molecular Formula: C19H14Br2O3S
Molecular Weight: 482.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1/C(=C/c2ccc(O)c(Br)c2)CSC/C1=C\c1ccc(O)c(Br)c1
Standard InChI: InChI=1S/C19H14Br2O3S/c20-15-7-11(1-3-17(15)22)5-13-9-25-10-14(19(13)24)6-12-2-4-18(23)16(21)8-12/h1-8,22-23H,9-10H2/b13-5+,14-6+
Standard InChI Key: GNKXWUPJIPHMJA-ACFHMISVSA-N
Associated Targets(Human)
PRMT1 Tchem Protein-arginine N-methyltransferase 1 (867 Activities)
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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U-937 (7138 Activities)
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Associated Targets(non-human)
rmtA RmtA (95 Activities)
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Plasmodium falciparum (966862 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: 482.19 | Molecular Weight (Monoisotopic): 479.9030 | AlogP: 5.41 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.34 | CX Basic pKa: | CX LogP: 6.04 | CX LogD: 5.65 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.56 | Np Likeness Score: -0.02 |
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] |
| 2. Bouchut A, Rotili D, Pierrot C, Valente S, Lafitte S, Schultz J, Hoglund U, Mazzone R, Lucidi A, Fabrizi G, Pechalrieu D, Arimondo PB, Skinner-Adams TS, Chua MJ, Andrews KT, Mai A, Khalife J.. (2019) Identification of novel quinazoline derivatives as potent antiplasmodial agents., 161 [PMID:30366254] [10.1016/j.ejmech.2018.10.041] |
Source
Source(1):