| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3350517
Max Phase: Preclinical
Molecular Formula: C19H32IN6O14P3
Molecular Weight: 788.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CI)NCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C19H32IN6O14P3/c20-8-13(27)21-6-4-2-1-3-5-7-22-17-14-18(24-10-23-17)26(11-25-14)19-16(29)15(28)12(38-19)9-37-42(33,34)40-43(35,36)39-41(30,31)32/h10-12,15-16,19,28-29H,1-9H2,(H,21,27)(H,33,34)(H,35,36)(H,22,23,24)(H2,30,31,32)/t12-,15-,16-,19-/m1/s1
Standard InChI Key: BKCWDHURPFHNSY-BGIGGGFGSA-N
Associated Targets(Human)
Thymidine kinase, cytosolic 627 Activities
Associated Targets(non-human)
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Hexokinase type I 47 Activities
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Hexokinase type II 49 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Hexokinase type III 47 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 788.32 | Molecular Weight (Monoisotopic): 788.0234 | AlogP: 0.70 | #Rotatable Bonds: 18 |
| Polar Surface Area: 294.24 | Molecular Species: ACID | HBA: 15 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 20 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.90 | CX Basic pKa: 4.74 | CX LogP: -3.16 | CX LogD: -8.29 |
| Aromatic Rings: 2 | Heavy Atoms: 43 | QED Weighted: 0.04 | Np Likeness Score: 0.67 |
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):