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ID: ALA3800313
Max Phase: Preclinical
Molecular Formula: C7H14O5
Molecular Weight: 178.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C7H14O5/c1-3-5(9)7(11)6(10)4(2-8)12-3/h3-11H,2H2,1H3/t3-,4+,5+,6+,7+/m0/s1
Standard InChI Key: VUWMDLRKEQUSPZ-CQOGJGKDSA-N
Associated Targets(non-human)
Lectin 32 Activities
Fucose-binding lectin PA-IIL 188 Activities
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PA-I galactophilic lectin 65 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: 178.18 | Molecular Weight (Monoisotopic): 178.0841 | AlogP: -2.15 | #Rotatable Bonds: 1 |
| Polar Surface Area: 90.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.61 | CX Basic pKa: | CX LogP: -2.15 | CX LogD: -2.15 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.37 | Np Likeness Score: 2.65 |
References
| 1. Beshr G, Sommer R, Hauck D, Siebert DCB, Hofmann A, Imberty A, Titz A. (2016) Development of a competitive binding assay for the Burkholderia cenocepacia lectin BC2L-A and structure activity relationship of natural and synthetic inhibitors, 7 (3): [10.1039/C5MD00557D] |
| 2. Singh K, Kulkarni SS.. (2022) Small Carbohydrate Derivatives as Potent Antibiofilm Agents., 65 (13.0): [PMID:35777073] [10.1021/acs.jmedchem.1c01039] |
| 3. Wagner S, Sommer R, Hinsberger S, Lu C, Hartmann RW, Empting M, Titz A.. (2016) Novel Strategies for the Treatment of Pseudomonas aeruginosa Infections., 59 (13): [PMID:26804741] [10.1021/acs.jmedchem.5b01698] |
Source
Source(1):