| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA373998
Max Phase: Preclinical
Molecular Formula: C27H25N3O3
Molecular Weight: 439.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cn(C/C=C\COC(c2ccccc2)(c2ccccc2)c2ccncc2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C27H25N3O3/c1-21-20-30(26(32)29-25(21)31)18-8-9-19-33-27(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24-14-16-28-17-15-24/h2-17,20H,18-19H2,1H3,(H,29,31,32)/b9-8-
Standard InChI Key: FVXBVGUSRQAIDN-HJWRWDBZSA-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: 439.52 | Molecular Weight (Monoisotopic): 439.1896 | AlogP: 3.80 | #Rotatable Bonds: 8 |
| Polar Surface Area: 76.98 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.31 | CX Basic pKa: 4.96 | CX LogP: 4.18 | CX LogD: 4.18 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.42 | Np Likeness Score: -0.40 |
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):