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ID: ALA2112728
Max Phase: Preclinical
Molecular Formula: C13H19N3O5S
Molecular Weight: 329.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN(C)[C@@H](C)C(N)=O)S[C@H]12
Standard InChI: InChI=1S/C13H19N3O5S/c1-5(10(14)18)15(3)4-7-9(13(20)21)16-11(19)8(6(2)17)12(16)22-7/h5-6,8,12,17H,4H2,1-3H3,(H2,14,18)(H,20,21)/t5-,6+,8-,12+/m0/s1
Standard InChI Key: HRJGXPJECMOWNL-UBSYSOEWSA-N
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
Enterococcus faecalis 29875 Activities
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Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 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 agalactiae 1777 Activities
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Clostridium perfringens 1165 Activities
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Enterococcus faecium 13803 Activities
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Listeria monocytogenes 2626 Activities
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Moraxella catarrhalis 3334 Activities
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Haemophilus influenzae 8812 Activities
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Bacteroides fragilis 1445 Activities
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Aeromonas 15 Activities
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Klebsiella pneumoniae 43867 Activities
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Acinetobacter calcoaceticus subsp. anitratus 25 Activities
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Stenotrophomonas maltophilia 1743 Activities
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Klebsiella aerogenes 4963 Activities
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Citrobacter freundii 1864 Activities
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Yersinia sp. 17 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: 329.38 | Molecular Weight (Monoisotopic): 329.1045 | AlogP: -1.00 | #Rotatable Bonds: 6 |
| Polar Surface Area: 124.17 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.76 | CX Basic pKa: 6.59 | CX LogP: -4.40 | CX LogD: -5.05 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.53 | Np Likeness Score: -0.02 |
References
| 1. Altamura M, Perrotta E, Sbraci P, Pestellini V, Arcamone F, Cascio G, Lorenzi L, Satta G, Morandotti G, Sperning R.. (1995) 2-Substituted penems with amino acid-related side chains: synthesis and antibacterial activity of a new series of beta-lactam antibiotics., 38 (21): [PMID:7473551] [10.1021/jm00021a013] |
Source
Source(1):