ID: ALA1159869
Max Phase: Unknown
Molecular Formula: C9H16N5O13P3
Molecular Weight: 495.17
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Ganciclovir triphosphate
Synonyms from Alternative Forms(1):
Canonical SMILES: Nc1nc(O)c2ncn(COC(CO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)c2n1
Standard InChI: InChI=1S/C9H16N5O13P3/c10-9-12-7-6(8(16)13-9)11-3-14(7)4-24-5(1-15)2-25-29(20,21)27-30(22,23)26-28(17,18)19/h3,5,15H,1-2,4H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,10,12,13,16)
Standard InChI Key: OBABDJMYPMAQEP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 495.17 | Molecular Weight (Monoisotopic): 494.9957 | AlogP: -1.21 | #Rotatable Bonds: 11 |
| Polar Surface Area: 279.13 | Molecular Species: ACID | HBA: 14 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 18 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 0.90 | CX Basic pKa: 0.64 | CX LogP: -2.78 | CX LogD: -9.57 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.18 | Np Likeness Score: 0.67 |
| 1. Noonan T, Brown N, Dudycz L, Wright G.. (1991) Interaction of GTP derivatives with cellular and oncogenic ras-p21 proteins., 34 (4): [PMID:2016705] [10.1021/jm00108a010] |
| 2. Unpublished dataset, |
Source(2):
