ID: ALA261850
Chembl Id: CHEMBL261850
PubChem CID: 25323027
Max Phase: Preclinical
Molecular Formula: C11H13BrN2O5
Molecular Weight: 333.14
Molecule Type: Small molecule
Associated Items:
Synonyms: L-5-(Bromovinyl)Deoxyuridine | L-5-(bromovinyl)deoxyuridine|CHEMBL261850|SCHEMBL4314668|BDBM50375781|Q27094252
Canonical SMILES: O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br
Standard InChI: InChI=1S/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+/t7-,8+,9-/m0/s1
Standard InChI Key: ODZBBRURCPAEIQ-RNVICZODSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 333.14 | Molecular Weight (Monoisotopic): 332.0008 | AlogP: -0.46 | #Rotatable Bonds: 3 |
| Polar Surface Area: 104.55 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.74 | CX Basic pKa: ┄ | CX LogP: -0.50 | CX LogD: -0.50 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.69 | Np Likeness Score: 1.14 |
| 1. Focher F, Lossani A, Verri A, Spadari S, Maioli A, Gambino JJ, Wright GE, Eberle R, Black DH, Medveczky P, Medveczky M, Shugar D.. (2007) Sensitivity of monkey B virus (Cercopithecine herpesvirus 1) to antiviral drugs: role of thymidine kinase in antiviral activities of substrate analogs and acyclonucleosides., 51 (6): [PMID:17438061] [10.1128/aac.01284-06] |
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