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ID: ALA1091988
Max Phase: Preclinical
Molecular Formula: C19H17BrClN5O4
Molecular Weight: 494.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(=O)n([C@H]2C[C@H](n3cc(-c4ccc(Cl)cc4)nn3)[C@@H](CO)O2)cc1/C=C/Br
Standard InChI: InChI=1S/C19H17BrClN5O4/c20-6-5-12-8-25(19(29)22-18(12)28)17-7-15(16(10-27)30-17)26-9-14(23-24-26)11-1-3-13(21)4-2-11/h1-6,8-9,15-17,27H,7,10H2,(H,22,28,29)/b6-5+/t15-,16+,17+/m0/s1
Standard InChI Key: MNYPSYJHVXNBMF-CGXZTUQUSA-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: 494.73 | Molecular Weight (Monoisotopic): 493.0152 | AlogP: 2.34 | #Rotatable Bonds: 5 |
| 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: 9.74 | CX Basic pKa: | CX LogP: 2.68 | CX LogD: 2.68 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.56 | Np Likeness Score: -0.34 |
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):