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ID: ALA70997
Max Phase: Preclinical
Molecular Formula: C10H13NO5S
Molecular Weight: 259.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](O)[C@H]1C(=O)N2[C@@H]1S/C(=C\CO)[C@@H]2C(=O)O
Standard InChI: InChI=1S/C10H13NO5S/c1-4(13)6-8(14)11-7(10(15)16)5(2-3-12)17-9(6)11/h2,4,6-7,9,12-13H,3H2,1H3,(H,15,16)/b5-2-/t4-,6-,7+,9+/m0/s1
Standard InChI Key: JSFFLJKWWOLRGF-PMYJLPGOSA-N
Associated Targets(non-human)
Beta-lactamase 285 Activities
Beta-lactamase TEM 457 Activities
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Beta-lactamase OXA-1 59 Activities
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Beta-lactamase OXA-9 15 Activities
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Beta-lactamase 730 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: 259.28 | Molecular Weight (Monoisotopic): 259.0514 | AlogP: -0.77 | #Rotatable Bonds: 3 |
| Polar Surface Area: 98.07 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.48 | CX Basic pKa: | CX LogP: -1.44 | CX LogD: -4.82 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.58 | Np Likeness Score: 1.05 |
References
| 1. Cabri W, Bedeschi A, Perrone E, Visentin G, Jabes D, Giovanni F. (1993) Synthesis and -lactamase inhibitory activity of 6-hydroxyethyl thiaclavulanic acid., 3 (11): [10.1016/S0960-894X(01)80935-5] |
Source
Source(1):