ID: ALA89554
Chembl Id: CHEMBL89554
Cas Number: 137530-41-7
PubChem CID: 454858
Max Phase: Preclinical
Molecular Formula: C8H10FN3O3S
Molecular Weight: 247.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1nc(=O)n([C@H]2CS[C@@H](CO)O2)cc1F
Standard InChI: InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m1/s1
Standard InChI Key: XQSPYNMVSIKCOC-RITPCOANSA-N
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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: 247.25 | Molecular Weight (Monoisotopic): 247.0427 | AlogP: -0.46 | #Rotatable Bonds: 2 |
| Polar Surface Area: 90.37 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: -0.90 | CX LogD: -0.90 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.73 | Np Likeness Score: 0.70 |
| 1. Jeong LS, Schinazi RF, Beach JW, Kim HO, Shanmuganathan K, Nampalli S, Chun MW, Chung WK, Choi BG, Chu CK.. (1993) Structure-activity relationships of beta-D-(2S,5R)- and alpha-D-(2S,5S)-1,3-oxathiolanyl nucleosides as potential anti-HIV agents., 36 (18): [PMID:8410975] [10.1021/jm00070a006] |
| 2. Choi W, Yeola S, Liotta DC, Schinazi RF, Painter GR, Davis M, St. Clair M, Furman PA. (1993) Synthesis, anti-human immunodeficiency virus, and anti-hepatitis B virus activity of pyrimidine oxathiolane nucleosides, 3 (4): [10.1016/S0960-894X(01)81256-7] |
| 3. PubChem BioAssay data set, |
| 4. Wu YJ, Meanwell NA.. (2021) Geminal Diheteroatomic Motifs: Some Applications of Acetals, Ketals, and Their Sulfur and Nitrogen Homologues in Medicinal Chemistry and Drug Design., 64 (14.0): [PMID:34213340] [10.1021/acs.jmedchem.1c00790] |
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