| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5279472
Max Phase: Preclinical
Molecular Formula: C21H42N4O11
Molecular Weight: 526.58
Associated Items:
Representations
Canonical SMILES: C[C@H](NCCO)[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C21H42N4O11/c1-6(25-3-4-26)16-14(31)15(32)21(33-16)36-19-11(28)8(22)5-9(23)18(19)35-20-10(24)12(29)13(30)17(34-20)7(2)27/h6-21,25-32H,3-5,22-24H2,1-2H3/t6-,7+,8+,9-,10+,11-,12+,13-,14-,15+,16+,17+,18+,19+,20+,21-/m0/s1
Standard InChI Key: UDUTVJDVKHKWKE-CSSBUOOUSA-N
Associated Targets(Human)
Premature termination codon 106 Activities
Associated Targets(non-human)
Escherichia coli 133304 Activities
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Bacillus subtilis 32866 Activities
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DNA 609 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 526.58 | Molecular Weight (Monoisotopic): 526.2850 | AlogP: -6.25 | #Rotatable Bonds: 9 |
| Polar Surface Area: 268.62 | Molecular Species: BASE | HBA: 15 | HBD: 11 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 14 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.17 | CX Basic pKa: 9.59 | CX LogP: -5.85 | CX LogD: -10.57 |
| Aromatic Rings: 0 | Heavy Atoms: 36 | QED Weighted: 0.13 | Np Likeness Score: 1.21 |
References
| 1. Guchhait S, Khononov A, Pieńko T, Belakhov V, Baasov T.. (2023) Balancing Nonsense Mutation Readthrough and Toxicity of Designer Aminoglycosides for Treatment of Genetic Diseases., 14 (6): [PMID:37312846] [10.1021/acsmedchemlett.3c00089] |
Source
Source(1):