| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4247561
Max Phase: Preclinical
Molecular Formula: C23H25FN2O3
Molecular Weight: 396.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCN1CCC(Cc2ccc(F)cc2)CC1)c1c[nH]c2cc(O)c(O)cc12
Standard InChI: InChI=1S/C23H25FN2O3/c24-17-3-1-15(2-4-17)11-16-5-8-26(9-6-16)10-7-21(27)19-14-25-20-13-23(29)22(28)12-18(19)20/h1-4,12-14,16,25,28-29H,5-11H2
Standard InChI Key: IXICVSDLXZDCTE-UHFFFAOYSA-N
Associated Targets(non-human)
Polymerase acidic protein 35 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 396.46 | Molecular Weight (Monoisotopic): 396.1849 | AlogP: 4.25 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.56 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.20 | CX Basic pKa: 11.78 | CX LogP: 3.21 | CX LogD: 2.73 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.43 | Np Likeness Score: -0.49 |
References
| 1. Ferro S, Gitto R, Buemi MR, Karamanou S, Stevaert A, Naesens L, De Luca L.. (2018) Identification of influenza PA-Nter endonuclease inhibitors using pharmacophore- and docking-based virtual screening., 26 (15): [PMID:30082105] [10.1016/j.bmc.2018.07.046] |
Source
Source(1):