| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4644053
Max Phase: Preclinical
Molecular Formula: C21H26ClN3O2S
Molecular Weight: 419.98
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCC1CCC2(CC1)SCC(=O)N2NC(=O)c1[nH]c2ccc(Cl)cc2c1C
Standard InChI: InChI=1S/C21H26ClN3O2S/c1-3-4-14-7-9-21(10-8-14)25(18(26)12-28-21)24-20(27)19-13(2)16-11-15(22)5-6-17(16)23-19/h5-6,11,14,23H,3-4,7-10,12H2,1-2H3,(H,24,27)
Standard InChI Key: NAJUFCOPJGILEH-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: 419.98 | Molecular Weight (Monoisotopic): 419.1434 | AlogP: 5.04 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.20 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.39 | CX Basic pKa: | CX LogP: 4.74 | CX LogD: 4.74 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.73 | Np Likeness Score: -0.61 |
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):