| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA441732
Max Phase: Preclinical
Molecular Formula: C17H22N6O
Molecular Weight: 326.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCCCn1cnc2c(O)nc(Nc3ccccc3)nc21
Standard InChI: InChI=1S/C17H22N6O/c1-22(2)10-6-7-11-23-12-18-14-15(23)20-17(21-16(14)24)19-13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H2,19,20,21,24)
Standard InChI Key: HTDSDCIJZUTHGR-UHFFFAOYSA-N
Associated Targets(non-human)
Thymidine kinase 49 Activities
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: 326.40 | Molecular Weight (Monoisotopic): 326.1855 | AlogP: 2.62 | #Rotatable Bonds: 7 |
| Polar Surface Area: 79.10 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.65 | CX Basic pKa: 9.61 | CX LogP: 2.93 | CX LogD: 0.59 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.65 | Np Likeness Score: -1.48 |
References
| 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] |
Source
Source(1):