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ID: ALA5221003
Max Phase: Preclinical
Molecular Formula: C16H11N3O4S
Molecular Weight: 341.35
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccccc1C(=O)Nc1nnc(-c2ccc(O)cc2)s1
Standard InChI: InChI=1S/C16H11N3O4S/c20-10-7-5-9(6-8-10)14-18-19-16(24-14)17-13(21)11-3-1-2-4-12(11)15(22)23/h1-8,20H,(H,22,23)(H,17,19,21)
Standard InChI Key: BJADAXDXLVIAJA-UHFFFAOYSA-N
Associated Targets(Human)
ATP-dependent RNA helicase DDX3X 438 Activities
H9 1832 Activities
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Associated Targets(non-human)
Human immunodeficiency virus 1 70413 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: 341.35 | Molecular Weight (Monoisotopic): 341.0470 | AlogP: 2.86 | #Rotatable Bonds: 4 |
| Polar Surface Area: 112.41 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.90 | CX Basic pKa: | CX LogP: 2.90 | CX LogD: -0.60 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.67 | Np Likeness Score: -1.35 |
References
| 1. Brai A, Trivisani CI, Poggialini F, Pasqualini C, Vagaggini C, Dreassi E.. (2022) DEAD-Box Helicase DDX3X as a Host Target against Emerging Viruses: New Insights for Medicinal Chemical Approaches., 65 (15.0): [PMID:35899912] [10.1021/acs.jmedchem.2c00755] |
Source
Source(1):