6-(4-chlorophenyl)-2-(3-fluorophenyl)-N-(1-hydroxypropan-2-yl)-3-oxo-2,3-dihydropyridazine-4-carboxamide

ID: ALA5266911

Chembl Id: CHEMBL5266911

Max Phase: Preclinical

Molecular Formula: C20H17ClFN3O3

Molecular Weight: 401.83

Names and Identifiers

Canonical SMILES:  CC(CO)NC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cccc(F)c2)c1=O

Standard InChI:  InChI=1S/C20H17ClFN3O3/c1-12(11-26)23-19(27)17-10-18(13-5-7-14(21)8-6-13)24-25(20(17)28)16-4-2-3-15(22)9-16/h2-10,12,26H,11H2,1H3,(H,23,27)

Standard InChI Key:  RFGRNBWAUZSMBN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5266911

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 401.83

Molecular Weight (Monoisotopic): 401.0942

AlogP: 2.80

#Rotatable Bonds: 5

Polar Surface Area: 84.22

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.07

CX Basic pKa: ┄

CX LogP: 2.72

CX LogD: 2.72

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.69

Np Likeness Score: -1.92

References

1. Lin L, Dai Y, Xia Y..  (2022)  An overview of aryl hydrocarbon receptor ligands in the Last two decades (2002-2022): A medicinal chemistry perspective.,  244  [PMID:36274276] [10.1016/j.ejmech.2022.114845]

Source

Source(1):

• Scientific Literature