| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3229802
Max Phase: Preclinical
Molecular Formula: C14H22N4O5
Molecular Weight: 326.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)NCCNC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
Standard InChI: InChI=1S/C14H22N4O5/c1-8-7-18(14(22)17-13(8)21)12-5-10(20)11(23-12)6-15-3-4-16-9(2)19/h7,10-12,15,20H,3-6H2,1-2H3,(H,16,19)(H,17,21,22)/t10-,11+,12+/m0/s1
Standard InChI Key: XGIXUEYSCCUFIN-QJPTWQEYSA-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: 326.35 | Molecular Weight (Monoisotopic): 326.1590 | AlogP: -1.78 | #Rotatable Bonds: 6 |
| Polar Surface Area: 125.45 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.98 | CX Basic pKa: 8.63 | CX LogP: -1.98 | CX LogD: -3.05 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.46 | Np Likeness Score: 0.39 |
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):