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ID: ALA1623780
Max Phase: Preclinical
Molecular Formula: C11H9NO2S
Molecular Weight: 219.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(-c2ccc(C(=O)O)cc2)cs1
Standard InChI: InChI=1S/C11H9NO2S/c1-7-12-10(6-15-7)8-2-4-9(5-3-8)11(13)14/h2-6H,1H3,(H,13,14)
Standard InChI Key: NYJHTTLXERQUIV-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: 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: 219.26 | Molecular Weight (Monoisotopic): 219.0354 | AlogP: 2.82 | #Rotatable Bonds: 2 |
| 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: 3.93 | CX Basic pKa: 2.52 | CX LogP: 2.27 | CX LogD: -0.76 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.84 | Np Likeness Score: -1.23 |
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):