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ID: ALA4875550
Max Phase: Preclinical
Molecular Formula: C14H22O6
Molecular Weight: 286.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H]1OC(=O)/C=C/[C@@H](O)CC[C@H](C)OC(=O)CC[C@@H]1O
Standard InChI: InChI=1S/C14H22O6/c1-9-3-4-11(15)5-7-14(18)20-10(2)12(16)6-8-13(17)19-9/h5,7,9-12,15-16H,3-4,6,8H2,1-2H3/b7-5+/t9-,10-,11-,12-/m0/s1
Standard InChI Key: UXOMTBTZXNATRM-HWQAPSGLSA-N
Associated Targets(non-human)
Bacillus anthracis 2936 Activities
Staphylococcus aureus 210822 Activities
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Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 286.32 | Molecular Weight (Monoisotopic): 286.1416 | AlogP: 0.70 | #Rotatable Bonds: 0 |
| Polar Surface Area: 93.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.84 | CX LogD: 0.84 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.64 | Np Likeness Score: 2.76 |
References
| 1. Knowles SL, Roberts CD, Augustinović M, Flores-Bocanegra L, Raja HA, Heath-Borrero KN, Burdette JE, Falkinham Iii JO, Pearce CJ, Oberlies NH.. (2021) Opportunities and Limitations for Assigning Relative Configurations of Antibacterial Bislactones using GIAO NMR Shift Calculations., 84 (4.0): [PMID:33764773] [10.1021/acs.jnatprod.0c01309] |
Source
Source(1):