| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA241408
Max Phase: Preclinical
Molecular Formula: C20H21BrN2O8
Molecular Weight: 497.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CC(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cc(/C=C/Br)c(=O)[nH]c2=O)cc1
Standard InChI: InChI=1S/C20H21BrN2O8/c1-29-13-4-2-11(3-5-13)8-15(25)31-17-16(26)14(10-24)30-19(17)23-9-12(6-7-21)18(27)22-20(23)28/h2-7,9,14,16-17,19,24,26H,8,10H2,1H3,(H,22,27,28)/b7-6+/t14-,16-,17+,19-/m1/s1
Standard InChI Key: XXABSLKSVNSKNR-LRHXJELHSA-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: 497.30 | Molecular Weight (Monoisotopic): 496.0481 | AlogP: 0.32 | #Rotatable Bonds: 7 |
| Polar Surface Area: 140.08 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.74 | CX Basic pKa: | CX LogP: 0.72 | CX LogD: 0.72 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.47 | Np Likeness Score: 0.88 |
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):