| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3229810
Max Phase: Preclinical
Molecular Formula: C13H18N2O7S
Molecular Weight: 346.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](C[S+]([O-])CCC(=O)O)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C13H18N2O7S/c1-7-5-15(13(20)14-12(7)19)10-4-8(16)9(22-10)6-23(21)3-2-11(17)18/h5,8-10,16H,2-4,6H2,1H3,(H,17,18)(H,14,19,20)/t8-,9+,10+,23?/m0/s1
Standard InChI Key: DIEVYIOCVSCJDB-RGJZSOFJSA-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: 346.36 | Molecular Weight (Monoisotopic): 346.0835 | AlogP: -1.28 | #Rotatable Bonds: 6 |
| 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: 3.77 | CX Basic pKa: | CX LogP: -1.99 | CX LogD: -5.27 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.54 | Np Likeness Score: 0.70 |
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] |
| 2. Hampton A, Kappler F, Chawla RR.. (1979) Design of species- or isozyme-specific enzyme inhibitors. 2. Differences between a bacterial and a mammalian thymidine kinase in the effect of thymidine substituents on affinity for the thymidine site., 22 (12): [PMID:395303] [10.1021/jm00198a017] |
Source
Source(1):