ID: ALA1767337
Chembl Id: CHEMBL1767337
Cas Number: 201942-90-7
PubChem CID: 2825745
Max Phase: Preclinical
Molecular Formula: C10H11NO3S
Molecular Weight: 225.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)[C@@H]1CSC(c2ccccc2O)N1
Standard InChI: InChI=1S/C10H11NO3S/c12-8-4-2-1-3-6(8)9-11-7(5-15-9)10(13)14/h1-4,7,9,11-12H,5H2,(H,13,14)/t7-,9?/m0/s1
Standard InChI Key: APAUAYLVDHNFBF-JAVCKPHESA-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: 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: 225.27 | Molecular Weight (Monoisotopic): 225.0460 | AlogP: 1.18 | #Rotatable Bonds: 2 |
| Polar Surface Area: 69.56 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.61 | CX Basic pKa: 6.99 | CX LogP: -0.93 | CX LogD: -1.42 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.70 | Np Likeness Score: 0.30 |
| 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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