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ID: ALA1089805
Max Phase: Preclinical
Molecular Formula: C16H23N5O4
Molecular Weight: 349.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1cn([C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO)nn1
Standard InChI: InChI=1S/C16H23N5O4/c1-3-4-5-11-8-21(19-18-11)12-6-14(25-13(12)9-22)20-7-10(2)15(23)17-16(20)24/h7-8,12-14,22H,3-6,9H2,1-2H3,(H,17,23,24)/t12-,13+,14+/m0/s1
Standard InChI Key: BQPFJKYLPCZFDB-BFHYXJOUSA-N
Associated Targets(Human)
Thymidine kinase, cytosolic 627 Activities
Thymidine kinase, mitochondrial 96 Activities
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Associated Targets(non-human)
Thymidine kinase 140 Activities
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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: 349.39 | Molecular Weight (Monoisotopic): 349.1750 | AlogP: 0.30 | #Rotatable Bonds: 6 |
| Polar Surface Area: 115.03 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.96 | CX Basic pKa: 0.55 | CX LogP: 1.14 | CX LogD: 1.14 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -0.21 |
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):