| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3229811
Max Phase: Preclinical
Molecular Formula: C14H20N2O7S
Molecular Weight: 360.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](C[S+]([O-])CCCC(=O)O)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C14H20N2O7S/c1-8-6-16(14(21)15-13(8)20)11-5-9(17)10(23-11)7-24(22)4-2-3-12(18)19/h6,9-11,17H,2-5,7H2,1H3,(H,18,19)(H,15,20,21)/t9-,10+,11+,24?/m0/s1
Standard InChI Key: OPANAKMBKIRADF-OQLQPHMHSA-N
Associated Targets(non-human)
Thymidine kinase, cytosolic 80 Activities
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: 360.39 | Molecular Weight (Monoisotopic): 360.0991 | AlogP: -0.89 | #Rotatable Bonds: 7 |
| Polar Surface Area: 144.68 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.85 | CX Basic pKa: | CX LogP: -1.70 | CX LogD: -4.94 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.53 | Np Likeness Score: 0.64 |
References
| 1. Hampton A, Kappler F, Chawla RR.. (1979) Design of species- or isozyme-specific enzyme inhibitors. 1. Effect of thymidine substituents on affinity for the thymidine site of hamster cytoplasmic thymidine kinase., 22 (6): [PMID:458818] [10.1021/jm00192a005] |
Source
Source(1):