| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1089836
Max Phase: Preclinical
Molecular Formula: C16H25N3O5
Molecular Weight: 339.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCC(=O)N[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO
Standard InChI: InChI=1S/C16H25N3O5/c1-3-4-5-6-13(21)17-11-7-14(24-12(11)9-20)19-8-10(2)15(22)18-16(19)23/h8,11-12,14,20H,3-7,9H2,1-2H3,(H,17,21)(H,18,22,23)/t11-,12+,14+/m0/s1
Standard InChI Key: RZSREXSSLQKBBS-OUCADQQQSA-N
Associated Targets(Human)
Thymidine kinase, mitochondrial 96 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: 339.39 | Molecular Weight (Monoisotopic): 339.1794 | AlogP: 0.19 | #Rotatable Bonds: 7 |
| Polar Surface Area: 113.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.96 | CX Basic pKa: | CX LogP: 0.63 | CX LogD: 0.63 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.61 | Np Likeness Score: 0.25 |
References
| 1. Van Poecke S, Negri A, Gago F, Van Daele I, Solaroli N, Karlsson A, Balzarini J, Van Calenbergh S.. (2010) 3'-[4-Aryl-(1,2,3-triazol-1-yl)]-3'-deoxythymidine analogues as potent and selective inhibitors of human mitochondrial thymidine kinase., 53 (7): [PMID:20218622] [10.1021/jm901532h] |
Source
Source(1):