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ID: ALA1447108
Max Phase: Preclinical
Molecular Formula: C12H9BrN2O3S
Molecular Weight: 341.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1OCCC1Sc1nnc(-c2ccc(Br)cc2)o1
Standard InChI: InChI=1S/C12H9BrN2O3S/c13-8-3-1-7(2-4-8)10-14-15-12(18-10)19-9-5-6-17-11(9)16/h1-4,9H,5-6H2
Standard InChI Key: VWCCKYYBZXSZBT-UHFFFAOYSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 749 Activities
Pyruvate kinase isozymes M1/M2 14841 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 749 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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Cellular tumor antigen p53 48468 Activities
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HEK293 82097 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Luciferin 4-monooxygenase 66902 Activities
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Nuclear receptor ROR-gamma 89407 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: 341.19 | Molecular Weight (Monoisotopic): 339.9517 | AlogP: 2.91 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.47 | CX LogD: 2.47 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.80 | Np Likeness Score: -1.16 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):