| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1096828
Max Phase: Preclinical
Molecular Formula: C20H23N5O4
Molecular Weight: 397.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cn([C@H]2C[C@H](n3cc(CCc4ccccc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C20H23N5O4/c1-13-10-24(20(28)21-19(13)27)18-9-16(17(12-26)29-18)25-11-15(22-23-25)8-7-14-5-3-2-4-6-14/h2-6,10-11,16-18,26H,7-9,12H2,1H3,(H,21,27,28)/t16-,17+,18+/m0/s1
Standard InChI Key: YPCUGQFBNXWIFJ-RCCFBDPRSA-N
Associated Targets(Human)
Thymidine kinase, cytosolic 627 Activities
Associated Targets(non-human)
Thymidine kinase 71 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 397.44 | Molecular Weight (Monoisotopic): 397.1750 | AlogP: 0.74 | #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: 0.54 | CX LogP: 1.83 | CX LogD: 1.83 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.63 | Np Likeness Score: -0.22 |
References
| 1. Lin J, Roy V, Wang L, You L, Agrofoglio LA, Deville-Bonne D, McBrayer TR, Coats SJ, Schinazi RF, Eriksson S.. (2010) 3'-(1,2,3-Triazol-1-yl)-3'-deoxythymidine analogs as substrates for human and Ureaplasma parvum thymidine kinase for structure-activity investigations., 18 (9): [PMID:20378362] [10.1016/j.bmc.2010.03.023] |
Source
Source(1):