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ID: ALA374244
Max Phase: Preclinical
Molecular Formula: C32H36N2O3
Molecular Weight: 496.65
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 1-[8-(Triphenylmethoxy)Octyl]Thymine
Synonyms from Alternative Forms(1):
Canonical SMILES: Cc1cn(CCCCCCCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C32H36N2O3/c1-26-25-34(31(36)33-30(26)35)23-15-4-2-3-5-16-24-37-32(27-17-9-6-10-18-27,28-19-11-7-12-20-28)29-21-13-8-14-22-29/h6-14,17-22,25H,2-5,15-16,23-24H2,1H3,(H,33,35,36)
Standard InChI Key: SFNKSIIBUILCIH-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: 496.65 | Molecular Weight (Monoisotopic): 496.2726 | AlogP: 6.19 | #Rotatable Bonds: 13 |
| 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: 7.23 | CX LogD: 7.23 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.18 | Np Likeness Score: -0.43 |
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):