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ID: ALA3198317
Max Phase: Preclinical
Molecular Formula: C14H13BrN2O2S
Molecular Weight: 353.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\OCC(=O)Nc1ccc(Br)cc1)c1cccs1
Standard InChI: InChI=1S/C14H13BrN2O2S/c1-10(13-3-2-8-20-13)17-19-9-14(18)16-12-6-4-11(15)5-7-12/h2-8H,9H2,1H3,(H,16,18)/b17-10+
Standard InChI Key: JGVRJLLEWGOITA-LICLKQGHSA-N
Associated Targets(Human)
Beta-glucocerebrosidase 14647 Activities
Lysine-specific demethylase 4A 52245 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Chromobox protein homolog 1 92434 Activities
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Flap endonuclease 1 12055 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Calpain 2 1172 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 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: 353.24 | Molecular Weight (Monoisotopic): 351.9881 | AlogP: 3.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 50.69 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.65 | CX Basic pKa: 1.43 | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.65 | Np Likeness Score: -2.24 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):