| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1632533
Max Phase: Preclinical
Molecular Formula: C8H5NO2S
Molecular Weight: 179.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1oc(-c2ccccc2)ns1
Standard InChI: InChI=1S/C8H5NO2S/c10-8-11-7(9-12-8)6-4-2-1-3-5-6/h1-5H
Standard InChI Key: NDAURKDIFHXVHE-UHFFFAOYSA-N
Associated Targets(Human)
Triosephosphate isomerase 22 Activities
Proteasome subunit beta type-8 743 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Triosephosphate isomerase, glycosomal 493 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Trypanosoma cruzi 99888 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 179.20 | Molecular Weight (Monoisotopic): 179.0041 | AlogP: 1.76 | #Rotatable Bonds: 1 |
| Polar Surface Area: 43.10 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.83 | CX LogD: 2.83 |
| Aromatic Rings: 2 | Heavy Atoms: 12 | QED Weighted: 0.67 | Np Likeness Score: -1.15 |
References
| 1. Alvarez G, Aguirre-López B, Varela J, Cabrera M, Merlino A, López GV, Lavaggi ML, Porcal W, Di Maio R, González M, Cerecetto H, Cabrera N, Pérez-Montfort R, de Gómez-Puyou MT, Gómez-Puyou A.. (2010) Massive screening yields novel and selective Trypanosoma cruzi triosephosphate isomerase dimer-interface-irreversible inhibitors with anti-trypanosomal activity., 45 (12): [PMID:20889239] [10.1016/j.ejmech.2010.09.034] |
| 2. Fan H, Angelo NG, Warren JD, Nathan CF, Lin G.. (2014) Oxathiazolones Selectively Inhibit the Human Immunoproteasome over the Constitutive Proteasome., 5 (4): [PMID:24900849] [10.1021/ml400531d] |
Source
Source(1):