ID: ALA4854493

Max Phase: Preclinical

Molecular Formula: C21H27FN4O3S

Molecular Weight: 434.54

Molecule Type: Unknown

Representations

Canonical SMILES:  O=S(=O)(CC1CCOCC1)Nc1ccc(-c2ccc(F)cc2N2CCCCC2)nn1

Standard InChI:  InChI=1S/C21H27FN4O3S/c22-17-4-5-18(20(14-17)26-10-2-1-3-11-26)19-6-7-21(24-23-19)25-30(27,28)15-16-8-12-29-13-9-16/h4-7,14,16H,1-3,8-13,15H2,(H,24,25)

Standard InChI Key:  NXQNXYKUILSFKW-UHFFFAOYSA-N

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

Properties

Molecular Weight: 434.54

Molecular Weight (Monoisotopic): 434.1788

AlogP: 3.44

#Rotatable Bonds: 6

Polar Surface Area: 84.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.04

CX Basic pKa: 2.71

CX LogP: 2.45

CX LogD: 2.03

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.75

Np Likeness Score: -1.48

References

1. Tsuboi K, Kimura H, Nakatsuji Y, Kassai M, Deai Y, Isobe Y..  (2021)  Discovery of N-(6-(5-fluoro-2-(piperidin-1-yl)phenyl)pyridazin-3-yl)-1-(tetrahydro-2H-pyran-4-yl)methanesulfonamide as a brain-permeable and metabolically stable kynurenine monooxygenase inhibitor.,  44  [PMID:34015507] [10.1016/j.bmcl.2021.128115]

Source

Source(1):

• Scientific Literature