| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA143324
Max Phase: Preclinical
Molecular Formula: C5H12N2O3S
Molecular Weight: 180.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=N)(=O)CC[C@H](N)C(=O)O
Standard InChI: InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
Standard InChI Key: SXTAYKAGBXMACB-DPVSGNNYSA-N
Associated Targets(Human)
Peripheral myelin protein 22 699 Activities
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Associated Targets(non-human)
Endonuclease 4 425 Activities
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SARS-CoV-2 38078 Activities
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Molecule Features
| Natural Product: Yes | 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 |
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: 180.23 | Molecular Weight (Monoisotopic): 180.0569 | AlogP: -0.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 104.24 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.89 | CX Basic pKa: 9.09 | CX LogP: -4.45 | CX LogD: -4.45 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.54 | Np Likeness Score: 0.44 |
References
| 1. PubChem BioAssay data set, |
| 2. Ellen Van Damme. (2021) Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity, [10.6019/CHEMBL4651402] |
Source
Source(2):