ID: ALA3426115
Chembl Id: CHEMBL3426115
PubChem CID: 118736934
Max Phase: Preclinical
Molecular Formula: C17H28F2N2O9
Molecular Weight: 442.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)[C@]1(F)O[C@@H]([C@H](O)[C@H](O)COC(=O)OCC(C)C)[C@H](NC(C)=O)[C@@H](N)[C@H]1F
Standard InChI: InChI=1S/C17H28F2N2O9/c1-7(2)5-28-16(26)29-6-9(23)12(24)13-11(21-8(3)22)10(20)14(18)17(19,30-13)15(25)27-4/h7,9-14,23-24H,5-6,20H2,1-4H3,(H,21,22)/t9-,10-,11-,12-,13-,14-,17-/m1/s1
Standard InChI Key: DPSFXPAVKZPVAD-LTCZWPCZSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 442.41 | Molecular Weight (Monoisotopic): 442.1763 | AlogP: -1.07 | #Rotatable Bonds: 8 |
| Polar Surface Area: 166.64 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.67 | CX Basic pKa: 7.67 | CX LogP: -0.47 | CX LogD: -0.93 |
| Aromatic Rings: ┄ | Heavy Atoms: 30 | QED Weighted: 0.34 | Np Likeness Score: 0.61 |
| 1. Arns S, Tan J, Sun S, Galey A, Zisman N, Ross F, Udechukwu J, Dercho S, Gusti V, Paquette J, Webb M, Bourque E, Withers SG, Liggins R.. (2015) Assessing the oral bioavailability of difluorosialic acid prodrugs, potent viral neuraminidase inhibitors, using a snapshot PK screening assay., 25 (12): [PMID:25980910] [10.1016/j.bmcl.2015.04.059] |
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