4-(3-(4-fluorophenyl)-6-oxopyridazin-1(6H)-yl)-N-(isopropylcarbamoyl)benzenesulfonamide

ID: ALA5280943

Chembl Id: CHEMBL5280943

Max Phase: Preclinical

Molecular Formula: C20H19FN4O4S

Molecular Weight: 430.46

Names and Identifiers

Canonical SMILES:  CC(C)NC(=O)NS(=O)(=O)c1ccc(-n2nc(-c3ccc(F)cc3)ccc2=O)cc1

Standard InChI:  InChI=1S/C20H19FN4O4S/c1-13(2)22-20(27)24-30(28,29)17-9-7-16(8-10-17)25-19(26)12-11-18(23-25)14-3-5-15(21)6-4-14/h3-13H,1-2H3,(H2,22,24,27)

Standard InChI Key:  HRUWEODDSHKUBR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5280943

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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: 430.46

Molecular Weight (Monoisotopic): 430.1111

AlogP: 2.43

#Rotatable Bonds: 5

Polar Surface Area: 110.16

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.32

CX Basic pKa:

CX LogP: 2.64

CX LogD: 1.70

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.65

Np Likeness Score: -1.90

References

1. Kousaxidis A, Petrou A, Lavrentaki V, Fesatidou M, Nicolaou I, Geronikaki A..  (2020)  Aldose reductase and protein tyrosine phosphatase 1B inhibitors as a promising therapeutic approach for diabetes mellitus.,  207  [PMID:32871344] [10.1016/j.ejmech.2020.112742]

Source

Source(1):

• Scientific Literature