| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA156593
Max Phase: Preclinical
Molecular Formula: C13H18N2O6S
Molecular Weight: 330.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cn(C2CC(O)C(CSCCC(=O)O)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C13H18N2O6S/c1-7-5-15(13(20)14-12(7)19)10-4-8(16)9(21-10)6-22-3-2-11(17)18/h5,8-10,16H,2-4,6H2,1H3,(H,17,18)(H,14,19,20)
Standard InChI Key: PLJKSZDUSRLDNR-UHFFFAOYSA-N
Associated Targets(non-human)
Thymidine kinase 2 53 Activities
Thymidine kinase 94 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 330.36 | Molecular Weight (Monoisotopic): 330.0886 | AlogP: -0.30 | #Rotatable Bonds: 6 |
| Polar Surface Area: 121.62 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.17 | CX Basic pKa: | CX LogP: -0.03 | CX LogD: -3.08 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.61 | Np Likeness Score: 0.33 |
References
| 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] |
Source
Source(1):