| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4542293
Max Phase: Preclinical
Molecular Formula: C22H22FN5O3
Molecular Weight: 423.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@H]1C2CCC(CC2)[C@@H]1N1CCOc2cnc(-c3c[nH]c4ncc(F)cc34)nc21
Standard InChI: InChI=1S/C22H22FN5O3/c23-13-7-14-15(9-25-19(14)24-8-13)20-26-10-16-21(27-20)28(5-6-31-16)18-12-3-1-11(2-4-12)17(18)22(29)30/h7-12,17-18H,1-6H2,(H,24,25)(H,29,30)/t11?,12?,17-,18-/m0/s1
Standard InChI Key: NUNBQIBPBXCLNH-DFYNNNJYSA-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 |
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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 |
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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: 423.45 | Molecular Weight (Monoisotopic): 423.1707 | AlogP: 3.25 | #Rotatable Bonds: 3 |
| Polar Surface Area: 104.23 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.78 | CX Basic pKa: 4.73 | CX LogP: 2.68 | CX LogD: 0.43 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.67 | Np Likeness Score: -0.54 |
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):