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ID: ALA2115338
Max Phase: Preclinical
Molecular Formula: C12H14KN5O6S
Molecular Weight: 357.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N(OCC(=O)[O-])[C@H]1C)c1csc(N)n1.[K+]
Standard InChI: InChI=1S/C12H15N5O6S.K/c1-5-8(11(21)17(5)23-3-7(18)19)15-10(20)9(16-22-2)6-4-24-12(13)14-6;/h4-5,8H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19);/q;+1/p-1/b16-9-;/t5-,8-;/m0./s1
Standard InChI Key: JZBHAIOSWAOHPJ-CTRAYMKSSA-M
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
Bacillus subtilis 32866 Activities
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Geobacillus stearothermophilus 181 Activities
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Micrococcus luteus 7463 Activities
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Proteus vulgaris 5823 Activities
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Salmonella enterica subsp. enterica serovar Gallinarum 105 Activities
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Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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Serratia marcescens 3237 Activities
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Ralstonia solanacearum 520 Activities
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Staphylococcus epidermidis 22802 Activities
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Streptococcus pyogenes 16140 Activities
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Streptococcus pneumoniae 31063 Activities
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Streptococcus 3973 Activities
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Haemophilus influenzae 8812 Activities
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Klebsiella pneumoniae 43867 Activities
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Klebsiella aerogenes 4963 Activities
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Enterobacter cloacae 7976 Activities
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Salmonella typhi 4293 Activities
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Morganella morganii 1291 Activities
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Proteus inconstans 15 Activities
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Providencia rettgeri 925 Activities
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Citrobacter freundii 1864 Activities
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Acinetobacter calcoaceticus 618 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: 357.35 | Molecular Weight (Monoisotopic): 357.0743 | AlogP: -1.19 | #Rotatable Bonds: 7 |
| Polar Surface Area: 156.44 | Molecular Species: ACID | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.92 | CX Basic pKa: 3.53 | CX LogP: -1.31 | CX LogD: -4.05 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.31 | Np Likeness Score: -0.34 |
References
| 1. Woulfe SR, Miller MJ.. (1985) Synthesis and biological activity of substituted [[3(S)-(acylamino)-2-oxo-1-azetidinyl]oxy]acetic acids. A new class of heteroatom-activated beta-lactam antibiotics., 28 (10): [PMID:4045920] [10.1021/jm00148a013] |
Source
Source(1):