ID: ALA4740126

Max Phase: Preclinical

Molecular Formula: C14H11ClN2O3

Molecular Weight: 290.71

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)c1cc(-c2ccc(Cl)c(OC3CC3)c2)ncn1

Standard InChI:  InChI=1S/C14H11ClN2O3/c15-10-4-1-8(5-13(10)20-9-2-3-9)11-6-12(14(18)19)17-7-16-11/h1,4-7,9H,2-3H2,(H,18,19)

Standard InChI Key:  SIYCDJHEVASOGW-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: 290.71

Molecular Weight (Monoisotopic): 290.0458

AlogP: 3.04

#Rotatable Bonds: 4

Polar Surface Area: 72.31

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 0.76

CX Basic pKa: 5.24

CX LogP: 1.41

CX LogD: -0.30

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.94

Np Likeness Score: -0.62

References

1. Kimura H,Suda H,Kassai M,Endo M,Deai Y,Yahata M,Miyajima M,Isobe Y.  (2021)  N-(6-phenylpyridazin-3-yl)benzenesulfonamides as highly potent, brain-permeable, and orally active kynurenine monooxygenase inhibitors.,  33  [PMID:33359168] [10.1016/j.bmcl.2020.127753]

2. 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