| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1098218
Max Phase: Preclinical
Molecular Formula: C16H23N5O4
Molecular Weight: 349.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cn([C@H]2C[C@H](n3cc(C(C)(C)C)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C16H23N5O4/c1-9-6-20(15(24)17-14(9)23)13-5-10(11(8-22)25-13)21-7-12(18-19-21)16(2,3)4/h6-7,10-11,13,22H,5,8H2,1-4H3,(H,17,23,24)/t10-,11+,13+/m0/s1
Standard InChI Key: NEWSOUXWMBZHSE-DMDPSCGWSA-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 |
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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: 0.26 | #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: 0.43 | CX LogP: 1.35 | CX LogD: 1.35 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.82 | Np Likeness Score: -0.28 |
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):