ID: ALA1716371
Chembl Id: CHEMBL1716371
PubChem CID: 22416237
Max Phase: Preclinical
Molecular Formula: C13H8BrNOS
Molecular Weight: 306.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1c2cc(Br)ccc2sn1-c1ccccc1
Standard InChI: InChI=1S/C13H8BrNOS/c14-9-6-7-12-11(8-9)13(16)15(17-12)10-4-2-1-3-5-10/h1-8H
Standard InChI Key: XTVWLTBJRNEJDC-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 306.18 | Molecular Weight (Monoisotopic): 304.9510 | AlogP: 3.81 | #Rotatable Bonds: 1 |
| Polar Surface Area: 22.00 | Molecular Species: ┄ | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.01 | CX LogD: 4.01 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.67 | Np Likeness Score: -1.03 |
| 1. PubChem BioAssay data set, |
| 2. La Monica G, Bono A, Lauria A, Martorana A.. (2022) Targeting SARS-CoV-2 Main Protease for Treatment of COVID-19: Covalent Inhibitors Structure-Activity Relationship Insights and Evolution Perspectives., 65 (19.0): [PMID:36169610] [10.1021/acs.jmedchem.2c01005] |
Source(2):
