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ID: ALA219905
Max Phase: Preclinical
Molecular Formula: C28H28N2O4
Molecular Weight: 456.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cn(CCOCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C28H28N2O4/c1-22-21-30(27(32)29-26(22)31)17-18-33-19-20-34-28(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,21H,17-20H2,1H3,(H,29,31,32)
Standard InChI Key: XTVPTIAFWYQSSW-UHFFFAOYSA-N
Associated Targets(Human)
Thymidine kinase, mitochondrial 96 Activities
Associated Targets(non-human)
Thymidine kinase 140 Activities
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Deoxynucleoside kinase 95 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 456.54 | Molecular Weight (Monoisotopic): 456.2049 | AlogP: 3.87 | #Rotatable Bonds: 10 |
| Polar Surface Area: 73.32 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.01 | CX Basic pKa: | CX LogP: 4.83 | CX LogD: 4.83 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.29 | Np Likeness Score: -0.64 |
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):