| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA160534
Max Phase: Preclinical
Molecular Formula: C12H18N2O5S
Molecular Weight: 302.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[S+]([O-])CC1OC(n2cc(C)c(=O)[nH]c2=O)CC1O
Standard InChI: InChI=1S/C12H18N2O5S/c1-3-20(18)6-9-8(15)4-10(19-9)14-5-7(2)11(16)13-12(14)17/h5,8-10,15H,3-4,6H2,1-2H3,(H,13,16,17)
Standard InChI Key: MPJQLRBTVRAESZ-UHFFFAOYSA-N
Associated Targets(non-human)
Thymidine kinase 2 53 Activities
Thymidine kinase 94 Activities
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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: 302.35 | Molecular Weight (Monoisotopic): 302.0936 | AlogP: -0.74 | #Rotatable Bonds: 4 |
| Polar Surface Area: 107.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.96 | CX Basic pKa: | CX LogP: -1.35 | CX LogD: -1.35 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.71 | Np Likeness Score: 0.57 |
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):