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ID: ALA109145
Max Phase: Preclinical
Molecular Formula: C29H53NO8
Molecular Weight: 543.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC[C@@H]1OC(=O)CCCCCCCCCCCCCC/C=C/C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CNC1=O
Standard InChI: InChI=1S/C29H53NO8/c1-2-18-24-29(37)30-21-23(32)27(35)28(36)26(34)22(31)19-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20-25(33)38-24/h14,16,22-24,26-28,31-32,34-36H,2-13,15,17-21H2,1H3,(H,30,37)/b16-14+/t22-,23+,24-,26-,27+,28+/m0/s1
Standard InChI Key: CCPSYWYRGCOAMY-PBQBXFCOSA-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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 543.74 | Molecular Weight (Monoisotopic): 543.3771 | AlogP: 3.04 | #Rotatable Bonds: 2 |
| Polar Surface Area: 156.55 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.57 | CX Basic pKa: | CX LogP: 3.74 | CX LogD: 3.74 |
| Aromatic Rings: 0 | Heavy Atoms: 38 | QED Weighted: 0.23 | Np Likeness Score: 1.26 |
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):