| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2087635
Max Phase: Preclinical
Molecular Formula: C15H18N2O4S
Molecular Weight: 322.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)Nc1cccc(C2=N[C@H](C(=O)O)CS2)c1
Standard InChI: InChI=1S/C15H18N2O4S/c1-15(2,3)21-14(20)16-10-6-4-5-9(7-10)12-17-11(8-22-12)13(18)19/h4-7,11H,8H2,1-3H3,(H,16,20)(H,18,19)/t11-/m0/s1
Standard InChI Key: YROWLKPEUPIUAV-NSHDSACASA-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: 322.39 | Molecular Weight (Monoisotopic): 322.0987 | AlogP: 2.98 | #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: 3.26 | CX Basic pKa: 1.46 | CX LogP: 2.78 | CX LogD: -0.50 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.89 | Np Likeness Score: -0.52 |
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):