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ID: ALA75125
Max Phase: Preclinical
Molecular Formula: C18H16FN7O7S3
Molecular Weight: 557.57
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): LY-206970
Synonyms from Alternative Forms(1):
Canonical SMILES: Nc1nc(/C(=N/OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Sc4ncc([N+](=O)[O-])s4)CC[C@H]23)cs1
Standard InChI: InChI=1S/C18H16FN7O7S3/c19-3-4-33-24-11(7-6-34-17(20)22-7)14(27)23-12-8-1-2-9(13(16(29)30)25(8)15(12)28)35-18-21-5-10(36-18)26(31)32/h5-6,8,12H,1-4H2,(H2,20,22)(H,23,27)(H,29,30)/b24-11-/t8-,12+/m1/s1
Standard InChI Key: DTDCBYCZXKODQJ-ONAIGAMWSA-N
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
Staphylococcus epidermidis 22802 Activities
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Streptococcus pneumoniae 31063 Activities
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Haemophilus influenzae 8812 Activities
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Escherichia coli 133304 Activities
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Klebsiella pneumoniae 43867 Activities
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Klebsiella aerogenes 4963 Activities
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Pseudomonas aeruginosa 123386 Activities
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Clostridioides difficile 2968 Activities
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Clostridium perfringens 1165 Activities
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Clostridium septicum 114 Activities
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Anaerococcus prevotii 218 Activities
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Peptostreptococcus anaerobius 347 Activities
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Cutibacterium acnes 887 Activities
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Bacteroides fragilis 1445 Activities
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Bacteroides thetaiotaomicron 562 Activities
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Prevotella melaninogenica 262 Activities
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Phocaeicola vulgatus 440 Activities
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Eikenella corrodens 24 Activities
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Fusobacterium necrophorum 183 Activities
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Rattus norvegicus 775804 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: 557.57 | Molecular Weight (Monoisotopic): 557.0257 | AlogP: 1.36 | #Rotatable Bonds: 10 |
| Polar Surface Area: 203.24 | Molecular Species: ACID | HBA: 13 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.22 | CX Basic pKa: 3.32 | CX LogP: -0.36 | CX LogD: -2.64 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.13 | Np Likeness Score: -0.67 |
References
| 1. Ternansky RJ, Jordan CL, Eudaly JA, Kasher JS.. (1993) Synthesis and anaerobic activity of novel 1-carba-1-dethiacephalosporins., 36 (16): [PMID:8360877] [10.1021/jm00068a009] |
Source
Source(1):