| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2087323
Max Phase: Preclinical
Molecular Formula: C11H11NO2S
Molecular Weight: 221.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@@H]1CSC(Cc2ccccc2)=N1
Standard InChI: InChI=1S/C11H11NO2S/c13-11(14)9-7-15-10(12-9)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)/t9-/m0/s1
Standard InChI Key: AMKMKGAHKRINRV-VIFPVBQESA-N
Associated Targets(non-human)
Beta-lactamase 551 Activities
Beta-lactamase II 21 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: 221.28 | Molecular Weight (Monoisotopic): 221.0510 | AlogP: 1.83 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.66 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.92 | CX Basic pKa: 1.61 | CX LogP: 2.01 | CX LogD: -1.20 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.85 | Np Likeness Score: 0.18 |
References
| 1. Chen P, Horton LB, Mikulski RL, Deng L, Sundriyal S, Palzkill T, Song Y.. (2012) 2-Substituted 4,5-dihydrothiazole-4-carboxylic acids are novel inhibitors of metallo-β-lactamases., 22 (19): [PMID:22921080] [10.1016/j.bmcl.2012.08.012] |
Source
Source(1):