| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2087637
Max Phase: Preclinical
Molecular Formula: C10H16N2O4S
Molecular Weight: 260.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)NCC1=N[C@H](C(=O)O)CS1
Standard InChI: InChI=1S/C10H16N2O4S/c1-10(2,3)16-9(15)11-4-7-12-6(5-17-7)8(13)14/h6H,4-5H2,1-3H3,(H,11,15)(H,13,14)/t6-/m0/s1
Standard InChI Key: XBUQMELIRBNKJO-LURJTMIESA-N
Associated Targets(non-human)
Beta-lactamase 551 Activities
Beta-lactamase II 21 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: 260.31 | Molecular Weight (Monoisotopic): 260.0831 | AlogP: 1.11 | #Rotatable Bonds: 3 |
| Polar Surface Area: 87.99 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.22 | CX Basic pKa: 1.22 | CX LogP: 0.64 | CX LogD: -2.70 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.79 | Np Likeness Score: -0.24 |
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):