ID: ALA373855
Chembl Id: CHEMBL373855
PubChem CID: 44421147
Max Phase: Preclinical
Molecular Formula: C10H14N2O5S
Molecular Weight: 274.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C10H14N2O5S/c1-18-7-3-12(10(16)11-9(7)15)8-2-5(14)6(4-13)17-8/h3,5-6,8,13-14H,2,4H2,1H3,(H,11,15,16)/t5-,6+,8+/m0/s1
Standard InChI Key: NQJYWLBQAUXGGI-SHYZEUOFSA-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: 274.30 | Molecular Weight (Monoisotopic): 274.0623 | AlogP: -1.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 104.55 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.48 | CX Basic pKa: ┄ | CX LogP: -0.86 | CX LogD: -0.86 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.60 | Np Likeness Score: 0.71 |
| 1. Hampton A, Chawla RR, Kappler F.. (1982) Species- or isozyme-specific enzyme inhibitors. 5. Differential effects of thymidine substituents on affinity for rat thymidine kinase isozymes., 25 (6): [PMID:7097717] [10.1021/jm00348a007] |
| 2. Helguera AM, Rodríguez-Borges JE, García-Mera X, Fernández F, Cordeiro MN.. (2007) Probing the anticancer activity of nucleoside analogues: a QSAR model approach using an internally consistent training set., 50 (7): [PMID:17341060] [10.1021/jm061445m] |
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