| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1091872
Max Phase: Preclinical
Molecular Formula: C34H39N3O4
Molecular Weight: 553.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1ccc(C(OCCCCCCCCn2cc(C)c(=O)[nH]c2=O)(c2ccccc2)c2ccccc2)cc1
Standard InChI: InChI=1S/C34H39N3O4/c1-26-25-37(33(40)36-31(26)38)23-13-5-3-4-6-14-24-41-34(28-15-9-7-10-16-28,29-17-11-8-12-18-29)30-21-19-27(20-22-30)32(39)35-2/h7-12,15-22,25H,3-6,13-14,23-24H2,1-2H3,(H,35,39)(H,36,38,40)
Standard InChI Key: DCWTXUPXSKUDBK-UHFFFAOYSA-N
Associated Targets(Human)
Thymidine kinase, mitochondrial 96 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 553.70 | Molecular Weight (Monoisotopic): 553.2941 | AlogP: 5.55 | #Rotatable Bonds: 14 |
| Polar Surface Area: 93.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.32 | CX Basic pKa: | CX LogP: 6.30 | CX LogD: 6.30 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.16 | Np Likeness Score: -0.63 |
References
| 1. Van Poecke S, Negri A, Gago F, Van Daele I, Solaroli N, Karlsson A, Balzarini J, Van Calenbergh S.. (2010) 3'-[4-Aryl-(1,2,3-triazol-1-yl)]-3'-deoxythymidine analogues as potent and selective inhibitors of human mitochondrial thymidine kinase., 53 (7): [PMID:20218622] [10.1021/jm901532h] |
Source
Source(1):