| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4590080
Max Phase: Preclinical
Molecular Formula: C18H17FN4
Molecular Weight: 308.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Fc1ccc(N2CCN=C2c2ccc(C3=NCCN3)cc2)cc1
Standard InChI: InChI=1S/C18H17FN4/c19-15-5-7-16(8-6-15)23-12-11-22-18(23)14-3-1-13(2-4-14)17-20-9-10-21-17/h1-8H,9-12H2,(H,20,21)
Standard InChI Key: YOMUQESHEVPQPX-UHFFFAOYSA-N
Associated Targets(non-human)
Polymerase acidic protein 806 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 |
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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: 308.36 | Molecular Weight (Monoisotopic): 308.1437 | AlogP: 2.44 | #Rotatable Bonds: 3 |
| Polar Surface Area: 39.99 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.32 | CX LogP: 2.69 | CX LogD: 0.87 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.95 | Np Likeness Score: -1.19 |
References
| 1. Dar'in D, Zarubaev V, Galochkina A, Gureev M, Krasavin M.. (2019) Non-chelating p-phenylidene-linked bis-imidazoline analogs of known influenza virus endonuclease inhibitors: Synthesis and anti-influenza activity., 161 [PMID:30390440] [10.1016/j.ejmech.2018.10.063] |
Source
Source(1):