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6-(3-Difluoromethoxy-4-methoxy-phenyl)-2H-pyridazin-3-one

ID: ALA364291

Chembl Id: CHEMBL364291

PubChem CID: 11414494

Max Phase: Preclinical

Molecular Formula: C12H10F2N2O3

Molecular Weight: 268.22

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc(-c2ccc(O)nn2)cc1OC(F)F

Standard InChI: InChI=1S/C12H10F2N2O3/c1-18-9-4-2-7(6-10(9)19-12(13)14)8-3-5-11(17)16-15-8/h2-6,12H,1H3,(H,16,17)

Standard InChI Key: KGTYBHLGCGETSC-UHFFFAOYSA-N

Parent:

ALA364291
6-(3-difluoromethoxy-4-methoxyphenyl)-3[2H]pyridazinone

PDE3A Tclin Phosphodiesterase 3 (1749 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PDE4A Tclin Phosphodiesterase 4 (3344 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PDE4B Tclin Phosphodiesterase 4B (2748 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Macrophage (147 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mus musculus (284745 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 268.22	Molecular Weight (Monoisotopic): 268.0659	AlogP: 2.46	#Rotatable Bonds: 4
Polar Surface Area: 64.47	Molecular Species: NEUTRAL	HBA: 5	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 8.49	CX Basic pKa: 1.36	CX LogP: 2.71	CX LogD: 2.68
Aromatic Rings: 2	Heavy Atoms: 19	QED Weighted: 0.92	Np Likeness Score: -1.70

1. Manallack DT, Hughes RA, Thompson PE.. (2005) The next generation of phosphodiesterase inhibitors: structural clues to ligand and substrate selectivity of phosphodiesterases., 48 (10): [PMID:15887951] [10.1021/jm040217u]
2. 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]
3. Nadur NF, de Azevedo LL, Caruso L, Graebin CS, Lacerda RB, Kümmerle AE.. (2021) The long and winding road of designing phosphodiesterase inhibitors for the treatment of heart failure., 212 [PMID:33412421] [10.1016/j.ejmech.2020.113123]

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