| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2115349
Max Phase: Preclinical
Molecular Formula: C20H25N5O4
Molecular Weight: 399.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1ccc(Nc2nc3c(ncn3[C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]2)cc1
Standard InChI: InChI=1S/C20H25N5O4/c1-2-3-4-12-5-7-13(8-6-12)22-20-23-18-17(19(28)24-20)21-11-25(18)16-9-14(27)15(10-26)29-16/h5-8,11,14-16,26-27H,2-4,9-10H2,1H3,(H2,22,23,24,28)/t14-,15+,16+/m0/s1
Standard InChI Key: HPXCEMUJBTUFGO-ARFHVFGLSA-N
Associated Targets(Human)
DNA polymerase alpha subunit 225 Activities
Associated Targets(non-human)
Thymidine kinase 276 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 399.45 | Molecular Weight (Monoisotopic): 399.1907 | AlogP: 1.85 | #Rotatable Bonds: 7 |
| Polar Surface Area: 125.29 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.42 | CX Basic pKa: 0.47 | CX LogP: 2.23 | CX LogD: 2.22 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.48 | Np Likeness Score: 0.16 |
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] |
| 2. Wright GE, Dudycz LW.. (1984) Synthesis and characterization of N2-(p-n-butylphenyl)-2'-deoxyguanosine and its 5'-triphosphate and their inhibition of HeLa DNA polymerase alpha., 27 (2): [PMID:6694166] [10.1021/jm00368a012] |
| 3. Wright GE, Dudycz LW.. (1984) Synthesis and characterization of N2-(p-n-butylphenyl)-2'-deoxyguanosine and its 5'-triphosphate and their inhibition of HeLa DNA polymerase alpha., 27 (2): [PMID:6694166] [10.1021/jm00368a012] |
| 4. Wright GE, Dudycz LW.. (1984) Synthesis and characterization of N2-(p-n-butylphenyl)-2'-deoxyguanosine and its 5'-triphosphate and their inhibition of HeLa DNA polymerase alpha., 27 (2): [PMID:6694166] [10.1021/jm00368a012] |
Source
Source(1):