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3-(4-(2,6-Difluorophenoxy)-3-isopropoxy-5-methyl-1H-pyrazol-1-yl)-6-methylpyridazine

ID: ALA3590159

Chembl Id: CHEMBL3590159

PubChem CID: 118430657

Max Phase: Preclinical

Molecular Formula: C18H18F2N4O2

Molecular Weight: 360.36

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1ccc(-n2nc(OC(C)C)c(Oc3c(F)cccc3F)c2C)nn1

Standard InChI: InChI=1S/C18H18F2N4O2/c1-10(2)25-18-16(26-17-13(19)6-5-7-14(17)20)12(4)24(23-18)15-9-8-11(3)21-22-15/h5-10H,1-4H3

Standard InChI Key: NJGBEVSXTMMBPQ-UHFFFAOYSA-N

Parent:

ALA3590159
3-[4-(2,6-Difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-6-methylpyridazine

Plasmodium falciparum (966862 Activities)

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

Dihydroorotate dehydrogenase (quinone), mitochondrial (90 Activities)

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

Measles morbillivirus (693 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: 360.36	Molecular Weight (Monoisotopic): 360.1398	AlogP: 4.14	#Rotatable Bonds: 5
Polar Surface Area: 62.06	Molecular Species: NEUTRAL	HBA: 6	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 2.72	CX LogP: 3.78	CX LogD: 3.78
Aromatic Rings: 3	Heavy Atoms: 26	QED Weighted: 0.68	Np Likeness Score: -1.50

1. Lucas-Hourani M, Munier-Lehmann H, El Mazouni F, Malmquist NA, Harpon J, Coutant EP, Guillou S, Helynck O, Noel A, Scherf A, Phillips MA, Tangy F, Vidalain PO, Janin YL.. (2015) Original 2-(3-Alkoxy-1H-pyrazol-1-yl)azines Inhibitors of Human Dihydroorotate Dehydrogenase (DHODH)., 58 (14): [PMID:26079043] [10.1021/acs.jmedchem.5b00606]

Source(1):