| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1091873
Max Phase: Preclinical
Molecular Formula: C18H18ClF3N4O4S
Molecular Weight: 478.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cn([C@H]2C[C@H](NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)[C@@H](CO)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C18H18ClF3N4O4S/c1-8-6-26(17(29)25-15(8)28)14-5-12(13(7-27)30-14)24-16(31)23-9-2-3-11(19)10(4-9)18(20,21)22/h2-4,6,12-14,27H,5,7H2,1H3,(H2,23,24,31)(H,25,28,29)/t12-,13+,14+/m0/s1
Standard InChI Key: MZDLFVKFDHPYOO-BFHYXJOUSA-N
Associated Targets(Human)
Thymidine kinase, cytosolic 627 Activities
Thymidine kinase, mitochondrial 96 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Thymidylate kinase 360 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: 478.88 | Molecular Weight (Monoisotopic): 478.0689 | AlogP: 2.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 108.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.96 | CX Basic pKa: | CX LogP: 2.87 | CX LogD: 2.87 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.50 | Np Likeness Score: -0.85 |
References
| 1. Van Poecke S, Negri A, Gago F, Van Daele I, Solaroli N, Karlsson A, Balzarini J, Van Calenbergh S.. (2010) 3'-[4-Aryl-(1,2,3-triazol-1-yl)]-3'-deoxythymidine analogues as potent and selective inhibitors of human mitochondrial thymidine kinase., 53 (7): [PMID:20218622] [10.1021/jm901532h] |
| 2. Van Poecke S, Munier-Lehmann H, Helynck O, Froeyen M, Van Calenbergh S.. (2011) Synthesis and inhibitory activity of thymidine analogues targeting Mycobacterium tuberculosis thymidine monophosphate kinase., 19 (24): [PMID:22061826] [10.1016/j.bmc.2011.10.021] |
Source
Source(1):