| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA219960
Max Phase: Preclinical
Molecular Formula: C30H31ClN2O3
Molecular Weight: 503.04
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cn(CCCCCCOC(c2ccccc2)(c2ccccc2)c2ccc(Cl)cc2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C30H31ClN2O3/c1-23-22-33(29(35)32-28(23)34)20-10-2-3-11-21-36-30(24-12-6-4-7-13-24,25-14-8-5-9-15-25)26-16-18-27(31)19-17-26/h4-9,12-19,22H,2-3,10-11,20-21H2,1H3,(H,32,34,35)
Standard InChI Key: GIJJDOJZHPGHJQ-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 |
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Deoxynucleoside kinase 95 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 503.04 | Molecular Weight (Monoisotopic): 502.2023 | AlogP: 6.07 | #Rotatable Bonds: 11 |
| Polar Surface Area: 64.09 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.32 | CX Basic pKa: | CX LogP: 6.94 | CX LogD: 6.94 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.20 | Np Likeness Score: -0.66 |
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):