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ID: ALA4857861
Max Phase: Preclinical
Molecular Formula: C20H21BrN2O3S
Molecular Weight: 449.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOc1ccccc1CN(OC)C(=O)CSc1c[nH]c2cccc(Br)c12
Standard InChI: InChI=1S/C20H21BrN2O3S/c1-3-26-17-10-5-4-7-14(17)12-23(25-2)19(24)13-27-18-11-22-16-9-6-8-15(21)20(16)18/h4-11,22H,3,12-13H2,1-2H3
Standard InChI Key: FSFLGRDOGLYDFS-UHFFFAOYSA-N
Associated Targets(Human)
HEK-293T 167025 Activities
Associated Targets(non-human)
Replicase polyprotein 1ab 11336 Activities
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Human coronavirus OC43 66 Activities
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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: 449.37 | Molecular Weight (Monoisotopic): 448.0456 | AlogP: 5.01 | #Rotatable Bonds: 8 |
| Polar Surface Area: 54.56 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.35 | CX LogD: 4.35 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.39 | Np Likeness Score: -1.12 |
References
| 1. Zhang GN, Zhao J, Li Q, Wang M, Zhu M, Wang J, Cen S, Wang Y.. (2021) Discovery and optimization of 2-((1H-indol-3-yl)thio)-N-benzyl-acetamides as novel SARS-CoV-2 RdRp inhibitors., 223 [PMID:34147744] [10.1016/j.ejmech.2021.113622] |
Source
Source(1):