| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1652468
Max Phase: Preclinical
Molecular Formula: C11H18N6O7P2
Molecular Weight: 408.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(NC2CC2)c2ncn(CCOCP(=O)(O)OP(=O)(O)O)c2n1
Standard InChI: InChI=1S/C11H18N6O7P2/c12-11-15-9(14-7-1-2-7)8-10(16-11)17(5-13-8)3-4-23-6-25(18,19)24-26(20,21)22/h5,7H,1-4,6H2,(H,18,19)(H2,20,21,22)(H3,12,14,15,16)
Standard InChI Key: RAGKALDUAYWVMO-UHFFFAOYSA-N
Associated Targets(Human)
DNA polymerase alpha subunit 225 Activities
DNA polymerase beta 23632 Activities
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DNA polymerase gamma subunit 1 50 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 408.25 | Molecular Weight (Monoisotopic): 408.0712 | AlogP: 0.25 | #Rotatable Bonds: 9 |
| Polar Surface Area: 194.94 | Molecular Species: ACID | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.65 | CX Basic pKa: 6.35 | CX LogP: -3.71 | CX LogD: -5.97 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.28 | Np Likeness Score: -0.59 |
References
| 1. Wolfgang GH, Shibata R, Wang J, Ray AS, Wu S, Doerrfler E, Reiser H, Lee WA, Birkus G, Christensen ND, Andrei G, Snoeck R.. (2009) GS-9191 is a novel topical prodrug of the nucleotide analog 9-(2-phosphonylmethoxyethyl)guanine with antiproliferative activity and possible utility in the treatment of human papillomavirus lesions., 53 (7): [PMID:19398642] [10.1128/aac.00103-09] |
Source
Source(1):