| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3143941
Max Phase: Preclinical
Molecular Formula: C20H26N5O7P
Molecular Weight: 479.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1ccc(NC2=NC(=O)C3N=CN([C@H]4C[C@H](O)[C@@H](COP(=O)(O)O)O4)C3=N2)cc1
Standard InChI: InChI=1S/C20H26N5O7P/c1-2-3-4-12-5-7-13(8-6-12)22-20-23-18-17(19(27)24-20)21-11-25(18)16-9-14(26)15(32-16)10-31-33(28,29)30/h5-8,11,14-17,26H,2-4,9-10H2,1H3,(H,22,24,27)(H2,28,29,30)/t14-,15+,16+,17?/m0/s1
Standard InChI Key: VDQISVOQJXDUPG-MYAYHUAGSA-N
Associated Targets(non-human)
Thymidine kinase 276 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: 479.43 | Molecular Weight (Monoisotopic): 479.1570 | AlogP: 1.03 | #Rotatable Bonds: 8 |
| Polar Surface Area: 165.64 | Molecular Species: ACID | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.23 | CX Basic pKa: | CX LogP: 1.20 | CX LogD: -2.17 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.40 | Np Likeness Score: 0.52 |
References
| 1. Focher F, Hildebrand C, Freese S, Ciarrocchi G, Noonan T, Sangalli S, Brown N, Spadari S, Wright G.. (1988) N2-phenyldeoxyguanosine: a novel selective inhibitor of herpes simplex thymidine kinase., 31 (8): [PMID:2840499] [10.1021/jm00403a004] |
Source
Source(1):