ID: ALA23526
Chembl Id: CHEMBL23526
PubChem CID: 44458766
Max Phase: Preclinical
Molecular Formula: C10H13NO4S2
Molecular Weight: 275.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)c1csc([C@@H]2S[C@H](CO)[C@H](O)C2O)c1
Standard InChI: InChI=1S/C10H13NO4S2/c11-10(15)4-1-5(16-3-4)9-8(14)7(13)6(2-12)17-9/h1,3,6-9,12-14H,2H2,(H2,11,15)/t6-,7+,8?,9+/m1/s1
Standard InChI Key: VLFINSLUWCVRJO-VIBJECDYSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 275.35 | Molecular Weight (Monoisotopic): 275.0286 | AlogP: -0.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 103.78 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.12 | CX Basic pKa: ┄ | CX LogP: -0.98 | CX LogD: -0.98 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.61 | Np Likeness Score: -0.02 |
| 1. Franchetti P, Marchetti S, Cappellacci L, Jayaram HN, Yalowitz JA, Goldstein BM, Barascut JL, Dukhan D, Imbach JL, Grifantini M.. (2000) Synthesis, conformational analysis, and biological activity of C-thioribonucleosides related to tiazofurin., 43 (7): [PMID:10753464] [10.1021/jm990257b] |
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