| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2087631
Max Phase: Preclinical
Molecular Formula: C10H8ClNO2S
Molecular Weight: 241.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@@H]1CSC(c2ccc(Cl)cc2)=N1
Standard InChI: InChI=1S/C10H8ClNO2S/c11-7-3-1-6(2-4-7)9-12-8(5-15-9)10(13)14/h1-4,8H,5H2,(H,13,14)/t8-/m0/s1
Standard InChI Key: HCBROVLUPHEPFU-QMMMGPOBSA-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: 241.70 | Molecular Weight (Monoisotopic): 240.9964 | AlogP: 2.29 | #Rotatable Bonds: 2 |
| 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: 3.33 | CX Basic pKa: 0.84 | CX LogP: 2.63 | CX LogD: -0.79 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.86 | Np Likeness Score: 0.01 |
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):