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ID: ALA5181696
Max Phase: Preclinical
Molecular Formula: C13H16N2O7
Molecular Weight: 312.28
Associated Items:
Representations
Canonical SMILES: C[C@@H]1O[C@H](NC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C13H16N2O7/c1-6-9(16)10(17)11(18)13(22-6)14-12(19)7-2-4-8(5-3-7)15(20)21/h2-6,9-11,13,16-18H,1H3,(H,14,19)/t6-,9+,10+,11-,13-/m0/s1
Standard InChI Key: YWGUOCXWIROKHI-XNRPTCFGSA-N
Associated Targets(Human)
HepG2 196354 Activities
A549 127892 Activities
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Associated Targets(non-human)
Fucose-binding lectin PA-IIL 188 Activities
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CHO 4503 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 312.28 | Molecular Weight (Monoisotopic): 312.0958 | AlogP: -0.85 | #Rotatable Bonds: 3 |
| Polar Surface Area: 142.16 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.41 | CX Basic pKa: | CX LogP: -0.38 | CX LogD: -0.38 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.42 | Np Likeness Score: 0.06 |
References
| 1. Mała P, Siebs E, Meiers J, Rox K, Varrot A, Imberty A, Titz A.. (2022) Discovery of N-β-l-Fucosyl Amides as High-Affinity Ligands for the Pseudomonas aeruginosa Lectin LecB., 65 (20.0): [PMID:36256875] [10.1021/acs.jmedchem.2c01373] |
Source
Source(1):