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ID: ALA3189578
Max Phase: Preclinical
Molecular Formula: C11H9BrN2O2S
Molecular Weight: 313.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1occc1C(=O)N/N=C/c1ccc(Br)s1
Standard InChI: InChI=1S/C11H9BrN2O2S/c1-7-9(4-5-16-7)11(15)14-13-6-8-2-3-10(12)17-8/h2-6H,1H3,(H,14,15)/b13-6+
Standard InChI Key: PNJPDQJPCKRZDO-AWNIVKPZSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 749 Activities
microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 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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Niemann-Pick C1 protein 18985 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 749 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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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 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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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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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: 313.18 | Molecular Weight (Monoisotopic): 311.9568 | AlogP: 3.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.41 | CX Basic pKa: | CX LogP: 3.15 | CX LogD: 3.15 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.70 | Np Likeness Score: -2.62 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):