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ID: ALA1092729
Max Phase: Preclinical
Molecular Formula: C12H15N5O4
Molecular Weight: 293.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cn([C@H]2C[C@H](n3ccnn3)[C@@H](CO)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C12H15N5O4/c1-7-5-16(12(20)14-11(7)19)10-4-8(9(6-18)21-10)17-3-2-13-15-17/h2-3,5,8-10,18H,4,6H2,1H3,(H,14,19,20)/t8-,9+,10+/m0/s1
Standard InChI Key: CPWUCLYZTKEZPT-IVZWLZJFSA-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: 293.28 | Molecular Weight (Monoisotopic): 293.1124 | AlogP: -1.04 | #Rotatable Bonds: 3 |
| 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: 0.74 | CX LogP: -0.58 | CX LogD: -0.58 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.75 | Np Likeness Score: -0.02 |
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):