| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA219299
Max Phase: Preclinical
Molecular Formula: C32H35N3O4
Molecular Weight: 525.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1ccc(C(OCCCCCCn2cc(C)c(=O)[nH]c2=O)(c2ccccc2)c2ccccc2)cc1
Standard InChI: InChI=1S/C32H35N3O4/c1-24-23-35(31(38)34-29(24)36)21-11-3-4-12-22-39-32(26-13-7-5-8-14-26,27-15-9-6-10-16-27)28-19-17-25(18-20-28)30(37)33-2/h5-10,13-20,23H,3-4,11-12,21-22H2,1-2H3,(H,33,37)(H,34,36,38)
Standard InChI Key: RGICYNKHSDSDTE-UHFFFAOYSA-N
Associated Targets(Human)
Thymidine kinase, mitochondrial 96 Activities
Associated Targets(non-human)
Thymidine kinase 140 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Deoxynucleoside kinase 95 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: 525.65 | Molecular Weight (Monoisotopic): 525.2628 | AlogP: 4.77 | #Rotatable Bonds: 12 |
| Polar Surface Area: 93.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.32 | CX Basic pKa: | CX LogP: 5.41 | CX LogD: 5.41 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.21 | Np Likeness Score: -0.66 |
References
| 1. Hernandez AI, Familiar O, Negri A, Rodríguez-Barrios F, Gago F, Karlsson A, Camarasa MJ, Balzarini J, Pérez-Pérez MJ.. (2006) N1-substituted thymine derivatives as mitochondrial thymidine kinase (TK-2) inhibitors., 49 (26): [PMID:17181158] [10.1021/jm0610550] |
Source
Source(1):