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ID: ALA4644513
Max Phase: Preclinical
Molecular Formula: C24H24ClN3O2S
Molecular Weight: 454.00
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1c(C(=O)NN2C(=O)CSC23CCC(c2ccccc2)CC3)[nH]c2ccc(Cl)cc12
Standard InChI: InChI=1S/C24H24ClN3O2S/c1-15-19-13-18(25)7-8-20(19)26-22(15)23(30)27-28-21(29)14-31-24(28)11-9-17(10-12-24)16-5-3-2-4-6-16/h2-8,13,17,26H,9-12,14H2,1H3,(H,27,30)
Standard InChI Key: APGAYQAZEFAXOK-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: 454.00 | Molecular Weight (Monoisotopic): 453.1278 | AlogP: 5.40 | #Rotatable Bonds: 3 |
| 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: 4.99 | CX LogD: 4.99 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.56 | Np Likeness Score: -0.68 |
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):