| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA400233
Max Phase: Preclinical
Molecular Formula: C15H20BrN3O7
Molecular Weight: 434.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCCC(=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/C15H20BrN3O7/c16-4-3-8-6-19(15(24)18-13(8)23)14-12(11(22)9(7-20)25-14)26-10(21)2-1-5-17/h3-4,6,9,11-12,14,20,22H,1-2,5,7,17H2,(H,18,23,24)/b4-3+/t9-,11-,12+,14-/m1/s1
Standard InChI Key: IQCSJPCYLWAYFM-ADZGCGJQSA-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: 434.24 | Molecular Weight (Monoisotopic): 433.0485 | AlogP: -1.20 | #Rotatable Bonds: 7 |
| 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: 10.32 | CX LogP: -2.19 | CX LogD: -3.94 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.39 | Np Likeness Score: 1.36 |
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):