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ID: ALA36025
Max Phase: Preclinical
Molecular Formula: C11H12KN5O6S
Molecular Weight: 343.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO/N=C(/C(=O)N[C@H]1CN(OCC(=O)[O-])C1=O)c1csc(N)n1.[K+]
Standard InChI: InChI=1S/C11H13N5O6S.K/c1-21-15-8(6-4-23-11(12)14-6)9(19)13-5-2-16(10(5)20)22-3-7(17)18;/h4-5H,2-3H2,1H3,(H2,12,14)(H,13,19)(H,17,18);/q;+1/p-1/b15-8+;/t5-;/m0./s1
Standard InChI Key: YNHDGYCQDQFZAV-FSPCMZJNSA-M
Associated Targets(non-human)
Bacillus subtilis 32866 Activities
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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Serratia marcescens 3237 Activities
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Ralstonia solanacearum 520 Activities
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Staphylococcus aureus 210822 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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Pseudomonas aeruginosa 123386 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: 343.32 | Molecular Weight (Monoisotopic): 343.0587 | AlogP: -1.58 | #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: 2.85 | CX Basic pKa: 3.48 | CX LogP: -1.78 | CX LogD: -4.48 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.30 | Np Likeness Score: -0.63 |
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):