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ID: ALA113164
Max Phase: Preclinical
Molecular Formula: C30H55NO6
Molecular Weight: 525.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC[C@@H]1OC(=O)CCCCCCCCCCCCCC/C=C(\C)CC[C@@H](O)[C@@H](O)C[C@H](O)CNC1=O
Standard InChI: InChI=1S/C30H55NO6/c1-3-17-28-30(36)31-23-25(32)22-27(34)26(33)21-20-24(2)18-15-13-11-9-7-5-4-6-8-10-12-14-16-19-29(35)37-28/h18,25-28,32-34H,3-17,19-23H2,1-2H3,(H,31,36)/b24-18+/t25-,26+,27-,28-/m0/s1
Standard InChI Key: SSUPHJQBFZQWJG-OTLKFKQESA-N
Associated Targets(non-human)
Corynebacterium sp. 83 Activities
Pasteurella sp. 35 Activities
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Pasteurella multocida 1166 Activities
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Schaalia meyeri 78 Activities
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Actinomyces sp. 9 Activities
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Prevotella bivia 313 Activities
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Prevotella buccae 219 Activities
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Pseudoflavonifractor capillosus 5 Activities
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Hoylesella oralis 105 Activities
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Bacteroides ovatus 282 Activities
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Bacteroides uniformis 255 Activities
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Fusobacterium mortiferum 179 Activities
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Fusobacterium sp. 55 Activities
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Propionibacterium 53 Activities
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Porphyromonas gingivalis 651 Activities
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Porphyromonas canoris 8 Activities
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Escherichia coli 133304 Activities
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Staphylococcus aureus 210822 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
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Mechanisms of Action
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Properties
| Molecular Weight: 525.77 | Molecular Weight (Monoisotopic): 525.4029 | AlogP: 5.49 | #Rotatable Bonds: 2 |
| Polar Surface Area: 116.09 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.70 | CX Basic pKa: | CX LogP: 5.74 | CX LogD: 5.74 |
| Aromatic Rings: 0 | Heavy Atoms: 37 | QED Weighted: 0.28 | Np Likeness Score: 1.46 |
References
| 1. Content S, Dutton CJ, Roberts L.. (2003) Myxovirescin analogues via macrocyclic ring-closing metathesis., 13 (3): [PMID:12565921] [10.1016/s0960-894x(02)01024-7] |
Source
Source(1):