| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3229795
Max Phase: Preclinical
Molecular Formula: C10H15N3O4
Molecular Weight: 241.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cn([C@H]2CC[C@@H](C(N)O)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C10H15N3O4/c1-5-4-13(10(16)12-9(5)15)7-3-2-6(17-7)8(11)14/h4,6-8,14H,2-3,11H2,1H3,(H,12,15,16)/t6-,7+,8?/m0/s1
Standard InChI Key: GGMLWUBELWMULA-KJFJCRTCSA-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: 241.25 | Molecular Weight (Monoisotopic): 241.1063 | AlogP: -1.20 | #Rotatable Bonds: 2 |
| Polar Surface Area: 110.34 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.99 | CX Basic pKa: 8.71 | CX LogP: -1.11 | CX LogD: -2.23 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.56 | Np Likeness Score: 0.69 |
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):