| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA219908
Max Phase: Preclinical
Molecular Formula: C28H28IN3O3
Molecular Weight: 454.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cn(C/C=C\COC(c2ccccc2)(c2ccccc2)c2cc[n+](C)cc2)c(=O)[nH]c1=O.[I-]
Standard InChI: InChI=1S/C28H27N3O3.HI/c1-22-21-31(27(33)29-26(22)32)17-9-10-20-34-28(23-11-5-3-6-12-23,24-13-7-4-8-14-24)25-15-18-30(2)19-16-25;/h3-16,18-19,21H,17,20H2,1-2H3;1H/b10-9-;
Standard InChI Key: WHXRFJXFRHBCPC-KVVVOXFISA-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: 454.55 | Molecular Weight (Monoisotopic): 454.2125 | AlogP: 3.23 | #Rotatable Bonds: 8 |
| Polar Surface Area: 67.97 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.31 | CX Basic pKa: | CX LogP: 0.24 | CX LogD: 0.24 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.33 | Np Likeness Score: -0.21 |
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):