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ID: ALA124507
Max Phase: Preclinical
Molecular Formula: C12H15N2NaO7S
Molecular Weight: 332.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CON(C)C(=O)/C=C\[C@@]1(C)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
Standard InChI: InChI=1S/C12H16N2O7S.Na/c1-12(5-4-7(15)13(2)21-3)10(11(17)18)14-8(16)6-9(14)22(12,19)20;/h4-5,9-10H,6H2,1-3H3,(H,17,18);/q;+1/p-1/b5-4-;/t9-,10+,12+;/m1./s1
Standard InChI Key: YXPBGVWJRLIBJI-MMMCDXMYSA-M
Associated Targets(non-human)
Bacillus licheniformis 140 Activities
Beta-lactamase 730 Activities
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Enterobacter cloacae 7976 Activities
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Citrobacter freundii 1864 Activities
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Pseudomonas aeruginosa 123386 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: 332.33 | Molecular Weight (Monoisotopic): 332.0678 | AlogP: -1.24 | #Rotatable Bonds: 4 |
| Polar Surface Area: 121.29 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.23 | CX Basic pKa: | CX LogP: -1.30 | CX LogD: -4.74 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.39 | Np Likeness Score: 0.27 |
References
| 1. Richter HG, Angehrn P, Hubschwerlen C, Kania M, Page MG, Specklin JL, Winkler FK.. (1996) Design, synthesis, and evaluation of 2 beta-alkenyl penam sulfone acids as inhibitors of beta-lactamases., 39 (19): [PMID:8809160] [10.1021/jm9601967] |
Source
Source(1):