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ID: ALA1589567
Max Phase: Preclinical
Molecular Formula: C11H6BrNS2
Molecular Weight: 296.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Brc1ccc(-c2nc3ccccc3s2)s1
Standard InChI: InChI=1S/C11H6BrNS2/c12-10-6-5-9(14-10)11-13-7-3-1-2-4-8(7)15-11/h1-6H
Standard InChI Key: XTBLWPNBTNYBTN-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear factor NF-kappa-B complex 2307 Activities
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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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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Aldehyde dehydrogenase 1A1 77053 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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Niemann-Pick C1 protein 18985 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Cellular tumor antigen p53 48468 Activities
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Neuropeptide S receptor 15785 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 749 Activities
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Relaxin receptor 1 6345 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 749 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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HEK293 82097 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Pyruvate kinase 6726 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Inositol monophosphatase 1 16203 Activities
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Plasmodium falciparum 966862 Activities
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T-complex protein 1 subunit beta 5007 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 Activities
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Aberrant vpr protein 14595 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: 296.21 | Molecular Weight (Monoisotopic): 294.9125 | AlogP: 4.79 | #Rotatable Bonds: 1 |
| Polar Surface Area: 12.89 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.40 | CX LogP: 4.85 | CX LogD: 4.85 |
| Aromatic Rings: 3 | Heavy Atoms: 15 | QED Weighted: 0.63 | Np Likeness Score: -2.39 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):