| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA241407
Max Phase: Preclinical
Molecular Formula: C19H19BrN2O7
Molecular Weight: 467.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccccc1)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/C19H19BrN2O7/c20-7-6-12-9-22(19(27)21-17(12)26)18-16(15(25)13(10-23)28-18)29-14(24)8-11-4-2-1-3-5-11/h1-7,9,13,15-16,18,23,25H,8,10H2,(H,21,26,27)/b7-6+/t13-,15-,16+,18-/m1/s1
Standard InChI Key: FMVGLLPOZGDPTQ-HVBOUTELSA-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: 467.27 | Molecular Weight (Monoisotopic): 466.0376 | AlogP: 0.31 | #Rotatable Bonds: 6 |
| Polar Surface Area: 130.85 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.74 | CX Basic pKa: | CX LogP: 0.88 | CX LogD: 0.88 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: 0.94 |
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):