ID: ALA4745247

Max Phase: Preclinical

Molecular Formula: C16H13N3O4S2

Molecular Weight: 375.43

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)Nc2ncc(-c3cccc([N+](=O)[O-])c3)s2)cc1

Standard InChI:  InChI=1S/C16H13N3O4S2/c1-11-5-7-14(8-6-11)25(22,23)18-16-17-10-15(24-16)12-3-2-4-13(9-12)19(20)21/h2-10H,1H3,(H,17,18)

Standard InChI Key:  GYPGZXIKOLUMCR-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: 375.43

Molecular Weight (Monoisotopic): 375.0347

AlogP: 3.83

#Rotatable Bonds: 5

Polar Surface Area: 102.20

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.81

CX Basic pKa: 0.35

CX LogP: 3.90

CX LogD: 3.37

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.54

Np Likeness Score: -2.03

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]

Source

Source(1):

• Scientific Literature