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ID: ALA136287
Max Phase: Preclinical
Molecular Formula: C25H19FN6
Molecular Weight: 422.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc2ccc(/C(=N/Nc3ccccc3)c3ccccc3)nn2c1-c1ccc(F)cc1
Standard InChI: InChI=1S/C25H19FN6/c26-19-13-11-18(12-14-19)24-25(27)28-22-16-15-21(31-32(22)24)23(17-7-3-1-4-8-17)30-29-20-9-5-2-6-10-20/h1-16,29H,27H2/b30-23+
Standard InChI Key: BHSMKMRAPBOHJS-JJKYIXSRSA-N
Associated Targets(non-human)
rhinovirus B14 1052 Activities
Picornaviridae 7 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: 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: 422.47 | Molecular Weight (Monoisotopic): 422.1655 | AlogP: 4.98 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.60 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.05 | CX LogP: 6.09 | CX LogD: 6.09 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.31 | Np Likeness Score: -1.35 |
References
| 1. Hamdouchi C, Sanchez-Martinez C, Gruber J, Del Prado M, Lopez J, Rubio A, Heinz BA.. (2003) Imidazo[1,2-b]pyridazines, novel nucleus with potent and broad spectrum activity against human picornaviruses: design, synthesis, and biological evaluation., 46 (20): [PMID:13678411] [10.1021/jm020583i] |
| 2. Prado-Prado FJ, Martinez de la Vega O, Uriarte E, Ubeira FM, Chou KC, González-Díaz H.. (2009) Unified QSAR approach to antimicrobials. 4. Multi-target QSAR modeling and comparative multi-distance study of the giant components of antiviral drug-drug complex networks., 17 (2): [PMID:19112024] [10.1016/j.bmc.2008.11.075] |
Source
Source(1):