ID: ALA1767342
Chembl Id: CHEMBL1767342
Cas Number: 185017-90-7
PubChem CID: 5286099
Max Phase: Preclinical
Molecular Formula: C8H9NO3S
Molecular Weight: 199.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)[C@@H]1CSC(c2ccco2)N1
Standard InChI: InChI=1S/C8H9NO3S/c10-8(11)5-4-13-7(9-5)6-2-1-3-12-6/h1-3,5,7,9H,4H2,(H,10,11)/t5-,7?/m0/s1
Standard InChI Key: VYGBVPOHBURDGB-DSEUIKHZSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| 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: 199.23 | Molecular Weight (Monoisotopic): 199.0303 | AlogP: 1.07 | #Rotatable Bonds: 2 |
| Polar Surface Area: 62.47 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.69 | CX Basic pKa: 5.74 | CX LogP: -0.95 | CX LogD: -2.34 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.75 | Np Likeness Score: -0.22 |
| 1. Liu Y, Jing F, Xu Y, Xie Y, Shi F, Fang H, Li M, Xu W.. (2011) Design, synthesis and biological activity of thiazolidine-4-carboxylic acid derivatives as novel influenza neuraminidase inhibitors., 19 (7): [PMID:21382719] [10.1016/j.bmc.2011.02.019] |
| 2. Hussein WM, Feder D, Schenk G, Guddat LW, McGeary RP.. (2018) Purple acid phosphatase inhibitors as leads for osteoporosis chemotherapeutics., 157 [PMID:30107365] [10.1016/j.ejmech.2018.08.004] |
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