ID: ALA3417245
Chembl Id: CHEMBL3417245
PubChem CID: 71621352
Max Phase: Preclinical
Molecular Formula: C11H14FN3O4
Molecular Weight: 271.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O
Standard InChI: InChI=1S/C11H14FN3O4/c1-2-11(5-16)8(17)7(12)9(19-11)15-4-3-6(13)14-10(15)18/h2-4,7-9,16-17H,1,5H2,(H2,13,14,18)/t7-,8+,9-,11-/m1/s1
Standard InChI Key: WUESNJSDLMNFAH-PKIKSRDPSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 271.25 | Molecular Weight (Monoisotopic): 271.0968 | AlogP: -1.03 | #Rotatable Bonds: 3 |
| Polar Surface Area: 110.60 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.51 | CX Basic pKa: ┄ | CX LogP: -1.25 | CX LogD: -1.25 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.61 | Np Likeness Score: 1.24 |
| 1. Wang G, Deval J, Hong J, Dyatkina N, Prhavc M, Taylor J, Fung A, Jin Z, Stevens SK, Serebryany V, Liu J, Zhang Q, Tam Y, Chanda SM, Smith DB, Symons JA, Blatt LM, Beigelman L.. (2015) Discovery of 4'-chloromethyl-2'-deoxy-3',5'-di-O-isobutyryl-2'-fluorocytidine (ALS-8176), a first-in-class RSV polymerase inhibitor for treatment of human respiratory syncytial virus infection., 58 (4): [PMID:25667954] [10.1021/jm5017279] |
| 2. Clarke MO, Mackman R, Byun D, Hui H, Barauskas O, Birkus G, Chun BK, Doerffler E, Feng J, Karki K, Lee G, Perron M, Siegel D, Swaminathan S, Lee W.. (2015) Discovery of β-D-2'-deoxy-2'-α-fluoro-4'-α-cyano-5-aza-7,9-dideaza adenosine as a potent nucleoside inhibitor of respiratory syncytial virus with excellent selectivity over mitochondrial RNA and DNA polymerases., 25 (12): [PMID:25978965] [10.1016/j.bmcl.2015.04.073] |
Source(1):
