| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4562249
Max Phase: Preclinical
Molecular Formula: C22H20FN5O2
Molecular Weight: 405.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@H]1C2CCC(CC2)[C@@H]1n1ccc2cnc(-c3c[nH]c4ncc(F)cc34)nc21
Standard InChI: InChI=1S/C22H20FN5O2/c23-14-7-15-16(10-26-19(15)25-9-14)20-24-8-13-5-6-28(21(13)27-20)18-12-3-1-11(2-4-12)17(18)22(29)30/h5-12,17-18H,1-4H2,(H,25,26)(H,29,30)/t11?,12?,17-,18-/m0/s1
Standard InChI Key: QXVOLKZXJNJXRP-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 |
|---|
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: 405.43 | Molecular Weight (Monoisotopic): 405.1601 | AlogP: 4.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 96.69 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.45 | CX Basic pKa: 5.66 | CX LogP: 2.61 | CX LogD: 1.03 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.53 | Np Likeness Score: -0.47 |
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):