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ID: ALA1652466
Max Phase: Preclinical
Molecular Formula: C8H13N5O8P2
Molecular Weight: 369.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(=O)c2ncn(CCOCP(=O)(O)OP(=O)(O)O)c2[nH]1
Standard InChI: InChI=1S/C8H13N5O8P2/c9-8-11-6-5(7(14)12-8)10-3-13(6)1-2-20-4-22(15,16)21-23(17,18)19/h3H,1-2,4H2,(H,15,16)(H2,17,18,19)(H3,9,11,12,14)
Standard InChI Key: HTCVLHBMFDJHHS-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: 369.17 | Molecular Weight (Monoisotopic): 369.0239 | AlogP: -1.03 | #Rotatable Bonds: 7 |
| Polar Surface Area: 202.88 | Molecular Species: ACID | HBA: 9 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.70 | CX Basic pKa: 3.27 | CX LogP: -2.35 | CX LogD: -6.50 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.29 | Np Likeness Score: -0.16 |
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):