| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA240717
Max Phase: Preclinical
Molecular Formula: C17H24BrN3O7
Molecular Weight: 462.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(/C=C/Br)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C17H24BrN3O7/c18-6-5-10-8-21(17(26)20-15(10)25)16-14(13(24)11(9-22)27-16)28-12(23)4-2-1-3-7-19/h5-6,8,11,13-14,16,22,24H,1-4,7,9,19H2,(H,20,25,26)/b6-5+/t11-,13-,14+,16-/m1/s1
Standard InChI Key: MXSIYEYWAOOHFF-HYHQXCFISA-N
Associated Targets(Human)
Thymidine kinase, cytosolic 627 Activities
Thymidine kinase, mitochondrial 96 Activities
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Associated Targets(non-human)
Thymidine kinase 140 Activities
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Deoxynucleoside kinase 95 Activities
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Thymidine kinase 56 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: 462.30 | Molecular Weight (Monoisotopic): 461.0798 | AlogP: -0.42 | #Rotatable Bonds: 9 |
| Polar Surface Area: 156.87 | Molecular Species: BASE | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.61 | CX Basic pKa: 10.33 | CX LogP: -1.31 | CX LogD: -3.06 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.28 | Np Likeness Score: 1.34 |
References
| 1. Ciliberti N, Manfredini S, Angusti A, Durini E, Solaroli N, Vertuani S, Buzzoni L, Bonache MC, Ben-Shalom E, Karlsson A, Saada A, Balzarini J.. (2007) Novel selective human mitochondrial kinase inhibitors: design, synthesis and enzymatic activity., 15 (8): [PMID:17324575] [10.1016/j.bmc.2007.01.049] |
Source
Source(1):