| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4580408
Max Phase: Preclinical
Molecular Formula: C23H19FN6O2
Molecular Weight: 430.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1cn([C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c2nc(-c3c[nH]c4ncc(F)cc34)ncc12
Standard InChI: InChI=1S/C23H19FN6O2/c24-14-5-15-17(9-27-20(15)26-7-14)21-28-8-16-13(6-25)10-30(22(16)29-21)19-12-3-1-11(2-4-12)18(19)23(31)32/h5,7-12,18-19H,1-4H2,(H,26,27)(H,31,32)/t11?,12?,18-,19-/m0/s1
Standard InChI Key: IEMDOPPDKYNLJS-UHBICSCXSA-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 |
|---|
Properties
| Molecular Weight: 430.44 | Molecular Weight (Monoisotopic): 430.1554 | AlogP: 4.05 | #Rotatable Bonds: 3 |
| Polar Surface Area: 120.48 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.11 | CX Basic pKa: 3.91 | CX LogP: 2.90 | CX LogD: 0.18 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.51 | Np Likeness Score: -0.75 |
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):