| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3229676
Max Phase: Preclinical
Molecular Formula: C15H21IN4O7
Molecular Weight: 496.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CI)NCCCC(=O)Nc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C15H21IN4O7/c16-5-12(24)17-3-1-2-11(23)18-8-6-20(15(26)19-14(8)25)13-4-9(22)10(7-21)27-13/h6,9-10,13,21-22H,1-5,7H2,(H,17,24)(H,18,23)(H,19,25,26)/t9-,10+,13+/m0/s1
Standard InChI Key: FRXYEXJXRSVMHD-OPQQBVKSSA-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: 496.26 | Molecular Weight (Monoisotopic): 496.0455 | AlogP: -1.55 | #Rotatable Bonds: 8 |
| Polar Surface Area: 162.75 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.95 | CX Basic pKa: | CX LogP: -2.21 | CX LogD: -2.23 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.17 | Np Likeness Score: 0.07 |
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):