| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5204330
Max Phase: Preclinical
Molecular Formula: C4H2BrNO2S
Molecular Weight: 208.04
Associated Items:
Representations
Canonical SMILES: O=C(O)c1scnc1Br
Standard InChI: InChI=1S/C4H2BrNO2S/c5-3-2(4(7)8)9-1-6-3/h1H,(H,7,8)
Standard InChI Key: GQCIIZJOGXFYNG-UHFFFAOYSA-N
Associated Targets(non-human)
murA UDP-N-acetylglucosamine 1-carboxyvinyltransferase (389 Activities)
rep Replicase polyprotein 1ab (11336 Activities)
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ddlB D-alanylalanine synthetase (66 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 208.04 | Molecular Weight (Monoisotopic): 206.8990 | AlogP: 1.60 | #Rotatable Bonds: 1 |
| Polar Surface Area: 50.19 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.09 | CX Basic pKa: | CX LogP: 1.40 | CX LogD: -2.07 |
| Aromatic Rings: 1 | Heavy Atoms: 9 | QED Weighted: 0.76 | Np Likeness Score: -1.36 |
References
| 1. Proj M, Hrast M, Knez D, Bozovičar K, Grabrijan K, Meden A, Gobec S, Frlan R.. (2022) Fragment-Sized Thiazoles in Fragment-Based Drug Discovery Campaigns: Friend or Foe?, 13 (12.0): [PMID:36518695] [10.1021/acsmedchemlett.2c00429] |
Source
Source(1):