| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4547565
Max Phase: Preclinical
Molecular Formula: C22H20FN5O2S
Molecular Weight: 437.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2cscc12
Standard InChI: InChI=1S/C22H20FN5O2S/c23-12-5-13-14(7-25-19(13)24-6-12)20-26-16-9-31-8-15(16)21(28-20)27-18-11-3-1-10(2-4-11)17(18)22(29)30/h5-11,17-18H,1-4H2,(H,24,25)(H,29,30)(H,26,27,28)/t10?,11?,17-,18-/m0/s1
Standard InChI Key: ZZQFXFWLXQKBDN-CERTXYRMSA-N
Associated Targets(non-human)
Polymerase basic protein 2 86 Activities
MDCK 10148 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 437.50 | Molecular Weight (Monoisotopic): 437.1322 | AlogP: 4.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 103.79 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.87 | CX Basic pKa: 3.66 | CX LogP: 4.15 | CX LogD: 1.86 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.43 | Np Likeness Score: -0.67 |
References
| 1. Xiong J, Wang J, Hu G, Zhao W, Li J.. (2019) Design, synthesis and biological evaluation of novel, orally bioavailable pyrimidine-fused heterocycles as influenza PB2 inhibitors., 162 [PMID:30448415] [10.1016/j.ejmech.2018.11.015] |
Source
Source(1):