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ID: ALA240510
Max Phase: Preclinical
Molecular Formula: C22H32BrN3O9
Molecular Weight: 562.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)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/C22H32BrN3O9/c1-22(2,3)35-21(32)24-10-6-4-5-7-15(28)34-17-16(29)14(12-27)33-19(17)26-11-13(8-9-23)18(30)25-20(26)31/h8-9,11,14,16-17,19,27,29H,4-7,10,12H2,1-3H3,(H,24,32)(H,25,30,31)/b9-8+/t14-,16-,17+,19-/m1/s1
Standard InChI Key: AWSGRGMUUJQCOH-WDVHKUKPSA-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: 562.41 | Molecular Weight (Monoisotopic): 561.1322 | AlogP: 1.15 | #Rotatable Bonds: 10 |
| Polar Surface Area: 169.18 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.74 | CX Basic pKa: | CX LogP: 1.03 | CX LogD: 1.02 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.24 | Np Likeness Score: 0.70 |
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):