| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA216998
Max Phase: Preclinical
Molecular Formula: C30H32N2O3
Molecular Weight: 468.60
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 1-[6-(Triphenylmethoxy)Hexyl]Thymine
Synonyms from Alternative Forms(1):
Canonical SMILES: Cc1cn(CCCCCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C30H32N2O3/c1-24-23-32(29(34)31-28(24)33)21-13-2-3-14-22-35-30(25-15-7-4-8-16-25,26-17-9-5-10-18-26)27-19-11-6-12-20-27/h4-12,15-20,23H,2-3,13-14,21-22H2,1H3,(H,31,33,34)
Standard InChI Key: POQKPOUSJVGFHD-UHFFFAOYSA-N
Associated Targets(Human)
Thymidine kinase, mitochondrial 96 Activities
Associated Targets(non-human)
Thymidine kinase 140 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Deoxynucleoside kinase 95 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 468.60 | Molecular Weight (Monoisotopic): 468.2413 | AlogP: 5.41 | #Rotatable Bonds: 11 |
| Polar Surface Area: 64.09 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.32 | CX Basic pKa: | CX LogP: 6.34 | CX LogD: 6.34 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.24 | Np Likeness Score: -0.46 |
References
| 1. Hernandez AI, Familiar O, Negri A, Rodríguez-Barrios F, Gago F, Karlsson A, Camarasa MJ, Balzarini J, Pérez-Pérez MJ.. (2006) N1-substituted thymine derivatives as mitochondrial thymidine kinase (TK-2) inhibitors., 49 (26): [PMID:17181158] [10.1021/jm0610550] |
Source
Source(1):