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ID: ALA4645759
Max Phase: Preclinical
Molecular Formula: C20H24ClN3O2S
Molecular Weight: 405.95
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC1CCC2(CC1)SCC(=O)N2NC(=O)c1[nH]c2ccc(Cl)cc2c1C
Standard InChI: InChI=1S/C20H24ClN3O2S/c1-3-13-6-8-20(9-7-13)24(17(25)11-27-20)23-19(26)18-12(2)15-10-14(21)4-5-16(15)22-18/h4-5,10,13,22H,3,6-9,11H2,1-2H3,(H,23,26)
Standard InChI Key: SOTWNQKVCJDSRC-UHFFFAOYSA-N
Associated Targets(non-human)
Influenza A virus H3N2 588 Activities
MDCK 10148 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: Unknown | 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: 405.95 | Molecular Weight (Monoisotopic): 405.1278 | AlogP: 4.65 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.20 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.39 | CX Basic pKa: | CX LogP: 4.30 | CX LogD: 4.30 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.78 | Np Likeness Score: -0.67 |
References
| 1. Cihan-Üstündağ G, Zopun M, Vanderlinden E, Ozkirimli E, Persoons L, Çapan G, Naesens L.. (2020) Superior inhibition of influenza virus hemagglutinin-mediated fusion by indole-substituted spirothiazolidinones., 28 (1): [PMID:31753804] [10.1016/j.bmc.2019.115130] |
Source
Source(1):