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ID: ALA3194630
Max Phase: Preclinical
Molecular Formula: C14H10BrN3OS
Molecular Weight: 348.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Brc1ccc(-c2csc(N/N=C/c3ccco3)n2)cc1
Standard InChI: InChI=1S/C14H10BrN3OS/c15-11-5-3-10(4-6-11)13-9-20-14(17-13)18-16-8-12-2-1-7-19-12/h1-9H,(H,17,18)/b16-8+
Standard InChI Key: KECGDNDIPWAYCW-LZYBPNLTSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 749 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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Survival motor neuron protein 34246 Activities
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Microtubule-associated protein tau 95507 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 749 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Niemann-Pick C1 protein 18985 Activities
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MAP kinase ERK2 25055 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 749 Activities
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Lysosomal alpha-glucosidase 35701 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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ATPase family AAA domain-containing protein 5 122566 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
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: 348.23 | Molecular Weight (Monoisotopic): 346.9728 | AlogP: 4.61 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.42 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.33 | CX Basic pKa: 2.77 | CX LogP: 5.01 | CX LogD: 5.00 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.55 | Np Likeness Score: -2.32 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):