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ID: ALA4786889
Max Phase: Preclinical
Molecular Formula: C14H13N3O2
Molecular Weight: 255.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2[nH]cc(-c3cc(C)n[nH]c3=O)c2c1
Standard InChI: InChI=1S/C14H13N3O2/c1-8-5-11(14(18)17-16-8)12-7-15-13-4-3-9(19-2)6-10(12)13/h3-7,15H,1-2H3,(H,17,18)
Standard InChI Key: WPCZROPYGMNWQO-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 4B 2748 Activities
Macrophage 147 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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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: 255.28 | Molecular Weight (Monoisotopic): 255.1008 | AlogP: 2.24 | #Rotatable Bonds: 2 |
| Polar Surface Area: 70.77 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.59 | CX Basic pKa: | CX LogP: 1.31 | CX LogD: 1.31 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.74 | Np Likeness Score: -0.68 |
References
| 1. Allart-Simon, Ingrid, Moniot, Aurelie, Bisi, Nicolo, Ponce-Vargas, Miguel, Audonnet, Sandra, Laronze-Cochard, Marie, Sapi, Janos, Henon, Eric, Velard, Frederic, Gerard, Stephane. (2021) Pyridazinone derivatives as potential anti-inflammatory agents: synthesis and biological evaluation as PDE4 inhibitors, 12 (4.0): [PMID:34046629] [10.1039/d0md00423e] |
Source
Source(1):