| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4527175
Max Phase: Preclinical
Molecular Formula: C24H26FN5O2
Molecular Weight: 435.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2c1CCCC2
Standard InChI: InChI=1S/C24H26FN5O2/c25-14-9-16-17(11-27-21(16)26-10-14)23-28-18-4-2-1-3-15(18)22(30-23)29-20-13-7-5-12(6-8-13)19(20)24(31)32/h9-13,19-20H,1-8H2,(H,26,27)(H,31,32)(H,28,29,30)/t12?,13?,19-,20-/m0/s1
Standard InChI Key: RITIYIUBVRXVBU-JFFVOTQRSA-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: 435.50 | Molecular Weight (Monoisotopic): 435.2071 | AlogP: 4.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 103.79 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.35 | CX Basic pKa: 6.28 | CX LogP: 2.74 | CX LogD: 1.70 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.56 | Np Likeness Score: -0.66 |
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):