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ID: ALA4647754
Max Phase: Preclinical
Molecular Formula: C18H20ClN3O2S
Molecular Weight: 377.90
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1c(C(=O)NN2C(=O)CSC23CCCCC3)[nH]c2ccc(Cl)cc12
Standard InChI: InChI=1S/C18H20ClN3O2S/c1-11-13-9-12(19)5-6-14(13)20-16(11)17(24)21-22-15(23)10-25-18(22)7-3-2-4-8-18/h5-6,9,20H,2-4,7-8,10H2,1H3,(H,21,24)
Standard InChI Key: ZMPLYSZBRPRHMB-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: 377.90 | Molecular Weight (Monoisotopic): 377.0965 | AlogP: 4.01 | #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: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.83 | Np Likeness Score: -0.85 |
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):