| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3144215
Max Phase: Preclinical
Molecular Formula: C20H28N5O13P3
Molecular Weight: 639.39
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)OP(=O)(O)OP(=O)(O)O)O4)C3=N2)cc1
Standard InChI: InChI=1S/C20H28N5O13P3/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(36-16)10-35-40(31,32)38-41(33,34)37-39(28,29)30/h5-8,11,14-17,26H,2-4,9-10H2,1H3,(H,31,32)(H,33,34)(H,22,24,27)(H2,28,29,30)/t14-,15+,16+,17?/m0/s1
Standard InChI Key: KFOQRLJVFKLMCQ-MYAYHUAGSA-N
Associated Targets(Human)
DNA polymerase alpha subunit 225 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: 639.39 | Molecular Weight (Monoisotopic): 639.0896 | AlogP: 1.27 | #Rotatable Bonds: 12 |
| Polar Surface Area: 258.70 | Molecular Species: ACID | HBA: 13 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.90 | CX Basic pKa: | CX LogP: 0.34 | CX LogD: -6.90 |
| Aromatic Rings: 1 | Heavy Atoms: 41 | QED Weighted: 0.18 | Np Likeness Score: 0.71 |
References
| 1. 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):