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ID: ALA2011808
Max Phase: Preclinical
Molecular Formula: C14H15N3O
Molecular Weight: 241.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1NC(=O)Nc1cccc(N)c1
Standard InChI: InChI=1S/C14H15N3O/c1-10-5-2-3-8-13(10)17-14(18)16-12-7-4-6-11(15)9-12/h2-9H,15H2,1H3,(H2,16,17,18)
Standard InChI Key: IPFIMHAQYQWDJI-UHFFFAOYSA-N
Associated Targets(Human)
ATP-dependent RNA helicase DDX3X 438 Activities
ATP-dependent RNA helicase DDX1 247 Activities
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PBMC 10003 Activities
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Associated Targets(non-human)
Human immunodeficiency virus 1 70413 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
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Properties
| Molecular Weight: 241.29 | Molecular Weight (Monoisotopic): 241.1215 | AlogP: 3.22 | #Rotatable Bonds: 2 |
| Polar Surface Area: 67.15 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.55 | CX Basic pKa: 3.91 | CX LogP: 2.80 | CX LogD: 2.80 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.71 | Np Likeness Score: -1.82 |
References
| 1. Radi M, Falchi F, Garbelli A, Samuele A, Bernardo V, Paolucci S, Baldanti F, Schenone S, Manetti F, Maga G, Botta M.. (2012) Discovery of the first small molecule inhibitor of human DDX3 specifically designed to target the RNA binding site: towards the next generation HIV-1 inhibitors., 22 (5): [PMID:22300661] [10.1016/j.bmcl.2011.12.135] |
| 2. 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):