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ID: ALA4638697
Max Phase: Preclinical
Molecular Formula: C21H26ClN3O2S
Molecular Weight: 419.98
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1c(C(=O)NN2C(=O)CSC23CC(C)CC(C)(C)C3)[nH]c2ccc(Cl)cc12
Standard InChI: InChI=1S/C21H26ClN3O2S/c1-12-8-20(3,4)11-21(9-12)25(17(26)10-28-21)24-19(27)18-13(2)15-7-14(22)5-6-16(15)23-18/h5-7,12,23H,8-11H2,1-4H3,(H,24,27)
Standard InChI Key: FKOKUWYOLBKVCA-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: 4.89 | #Rotatable Bonds: 2 |
| 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: 4.44 | CX LogD: 4.44 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.73 | Np Likeness Score: -0.65 |
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):