ID: ALA524872
Chembl Id: CHEMBL524872
PubChem CID: 11323459
Max Phase: Preclinical
Molecular Formula: C13H16N2O5
Molecular Weight: 280.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C#CCn1c(=O)c(C)cn([C@H]2C[C@H](O)[C@@H](CO)O2)c1=O
Standard InChI: InChI=1S/C13H16N2O5/c1-3-4-14-12(18)8(2)6-15(13(14)19)11-5-9(17)10(7-16)20-11/h1,6,9-11,16-17H,4-5,7H2,2H3/t9-,10+,11+/m0/s1
Standard InChI Key: LZHTUGCZNRVCGE-HBNTYKKESA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 280.28 | Molecular Weight (Monoisotopic): 280.1059 | AlogP: -1.41 | #Rotatable Bonds: 3 |
| Polar Surface Area: 93.69 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.89 | CX Basic pKa: ┄ | CX LogP: -0.67 | CX LogD: -0.67 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.66 | Np Likeness Score: 0.40 |
| 1. Byun Y, Yan J, Al-Madhoun AS, Johnsamuel J, Yang W, Barth RF, Eriksson S, Tjarks W.. (2005) Synthesis and biological evaluation of neutral and zwitterionic 3-carboranyl thymidine analogues for boron neutron capture therapy., 48 (4): [PMID:15715485] [10.1021/jm0491896] |
| 2. Desbouis D, Struthers H, Spiwok V, Küster T, Schibli R.. (2008) Synthesis, in vitro, and in silico evaluation of organometallic technetium and rhenium thymidine complexes with retained substrate activity toward human thymidine kinase type 1., 51 (21): [PMID:18837546] [10.1021/jm800530p] |
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