| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3350512
Max Phase: Preclinical
Molecular Formula: C25H42IN8O16P3
Molecular Weight: 930.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CCCN(C)C(=O)CCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)CCCNC(=O)CI
Standard InChI: InChI=1S/C25H42IN8O16P3/c1-32(18(36)6-3-8-27-17(35)12-26)10-5-11-33(2)19(37)7-4-9-28-23-20-24(30-14-29-23)34(15-31-20)25-22(39)21(38)16(48-25)13-47-52(43,44)50-53(45,46)49-51(40,41)42/h14-16,21-22,25,38-39H,3-13H2,1-2H3,(H,27,35)(H,43,44)(H,45,46)(H,28,29,30)(H2,40,41,42)/t16-,21-,22-,25-/m1/s1
Standard InChI Key: YMQWNHVLTDRCNO-ZLQCLFNZSA-N
Associated Targets(Human)
Thymidine kinase, cytosolic 627 Activities
Associated Targets(non-human)
Hexokinase type I 47 Activities
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Hexokinase type II 49 Activities
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Hexokinase type III 47 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: 930.48 | Molecular Weight (Monoisotopic): 930.0976 | AlogP: -0.38 | #Rotatable Bonds: 22 |
| Polar Surface Area: 334.86 | Molecular Species: ACID | HBA: 17 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 24 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.90 | CX Basic pKa: 4.74 | CX LogP: -5.72 | CX LogD: -10.85 |
| Aromatic Rings: 2 | Heavy Atoms: 53 | QED Weighted: 0.03 | Np Likeness Score: 0.24 |
References
| 1. Hampton A, Picker D, Nealy KA, Maeda M.. (1982) Use of adenine nucleotide derivatives to assess the potential of exo-active-site-directed reagents as species- or isozyme-specific enzyme inactivators. 4. Interactions of adenosine 5'-triphosphate derivatives with adenylate kinases from Escherichia coli and rat tissues., 25 (4): [PMID:6279845] [10.1021/jm00346a010] |
| 2. Hampton A, Patel AD, Chawla RR, Kappler F, Hai TT.. (1982) Use of adenine nucleotide derivatives to assess the potential of exo-active-site-directed reagents as species- or isozyme-specific enzyme inactivators. 5. Interactions of adenosine 5'-triphosphate derivatives with rat pyruvate kinases, Escherichia coli thymidine kinase, and yeast and rat hexokinases., 25 (4): [PMID:7040662] [10.1021/jm00346a011] |
Source
Source(1):