| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2367951
Max Phase: Preclinical
Molecular Formula: C27H46IN8O16P3
Molecular Weight: 958.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CCCN(C)C(=O)CCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)CCCCNC(=O)CI
Standard InChI: InChI=1S/C27H46IN8O16P3/c1-34(20(38)8-3-5-10-29-19(37)14-28)12-7-13-35(2)21(39)9-4-6-11-30-25-22-26(32-16-31-25)36(17-33-22)27-24(41)23(40)18(50-27)15-49-54(45,46)52-55(47,48)51-53(42,43)44/h16-18,23-24,27,40-41H,3-15H2,1-2H3,(H,29,37)(H,45,46)(H,47,48)(H,30,31,32)(H2,42,43,44)/t18-,23-,24-,27-/m1/s1
Standard InChI Key: NKHRBCZKHJBRMC-UKLCIFCESA-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: 958.53 | Molecular Weight (Monoisotopic): 958.1289 | AlogP: 0.40 | #Rotatable Bonds: 24 |
| 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: -4.83 | CX LogD: -9.96 |
| Aromatic Rings: 2 | Heavy Atoms: 55 | QED Weighted: 0.03 | Np Likeness Score: 0.26 |
References
| 1. Hampton A, Patel AD, Maeda M, Hai TT, Chang CD, Kang JB, Kappler F, Abo M, Preston RK.. (1982) Use of adenine nucleotide derivatives to assess the potential of exo-active-site-directed reagents as species- or isozyme-specific enzyme inactivators. 3. Synthesis of adenosine 5'-triphosphate derivatives with N6- or 8-substituents bearing iodoacetyl groups., 25 (4): [PMID:6279844] [10.1021/jm00346a009] |
| 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):