| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4514982
Max Phase: Preclinical
Molecular Formula: C23H21FN6O2
Molecular Weight: 432.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2cccnc12
Standard InChI: InChI=1S/C23H21FN6O2/c24-13-8-14-15(10-27-20(14)26-9-13)21-28-16-2-1-7-25-19(16)22(30-21)29-18-12-5-3-11(4-6-12)17(18)23(31)32/h1-2,7-12,17-18H,3-6H2,(H,26,27)(H,31,32)(H,28,29,30)/t11?,12?,17-,18-/m0/s1
Standard InChI Key: SHRDEFRLGALLPR-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 |
|---|
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: 432.46 | Molecular Weight (Monoisotopic): 432.1710 | AlogP: 4.01 | #Rotatable Bonds: 4 |
| Polar Surface Area: 116.68 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.25 | CX Basic pKa: 1.86 | CX LogP: 3.83 | CX LogD: 0.82 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.45 | 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):