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ID: ALA442007
Max Phase: Preclinical
Molecular Formula: C35H61NO8
Molecular Weight: 623.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC[C@@H]1OC(=O)[C@@H](C)C[C@H](C)CCCCC(=O)CCC[C@@H](CC)/C=C/C=C(\COC)CC[C@@H](O)[C@@H](O)C[C@H](O)CNC1=O
Standard InChI: InChI=1S/C35H61NO8/c1-6-12-33-34(41)36-23-30(38)22-32(40)31(39)20-19-28(24-43-5)16-10-14-27(7-2)15-11-18-29(37)17-9-8-13-25(3)21-26(4)35(42)44-33/h10,14,16,25-27,30-33,38-40H,6-9,11-13,15,17-24H2,1-5H3,(H,36,41)/b14-10+,28-16-/t25-,26+,27+,30+,31-,32+,33+/m1/s1
Standard InChI Key: VQWNGCSUNKJFLW-CLEPEUEQSA-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
| 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: 623.87 | Molecular Weight (Monoisotopic): 623.4397 | AlogP: 5.20 | #Rotatable Bonds: 5 |
| Polar Surface Area: 142.39 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.69 | CX Basic pKa: | CX LogP: 5.13 | CX LogD: 5.13 |
| Aromatic Rings: 0 | Heavy Atoms: 44 | QED Weighted: 0.31 | Np Likeness Score: 1.57 |
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] |
| 2. Brown DG, Lister T, May-Dracka TL.. (2014) New natural products as new leads for antibacterial drug discovery., 24 (2): [PMID:24388805] [10.1016/j.bmcl.2013.12.059] |
| 3. Brown DG.. (2016) Drug discovery strategies to outer membrane targets in Gram-negative pathogens., 24 (24): [PMID:27178386] [10.1016/j.bmc.2016.05.004] |
Source
Source(1):