N-(6-(4-Fluorophenethyl)quinolin-8-yl)pyridine-2-sulfonamide

ID: ALA4454726

Chembl Id: CHEMBL4454726

PubChem CID: 155524148

Max Phase: Preclinical

Molecular Formula: C22H18FN3O2S

Molecular Weight: 407.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(Nc1cc(CCc2ccc(F)cc2)cc2cccnc12)c1ccccn1

Standard InChI:  InChI=1S/C22H18FN3O2S/c23-19-10-8-16(9-11-19)6-7-17-14-18-4-3-13-25-22(18)20(15-17)26-29(27,28)21-5-1-2-12-24-21/h1-5,8-15,26H,6-7H2

Standard InChI Key:  CAXPYZGXPJSFTF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4454726

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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

Calculated Properties

Molecular Weight: 407.47

Molecular Weight (Monoisotopic): 407.1104

AlogP: 4.35

#Rotatable Bonds: 6

Polar Surface Area: 71.95

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.60

CX Basic pKa: 3.81

CX LogP: 4.55

CX LogD: 3.78

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -1.13

References

1. Perez C, Barkley-Levenson AM, Dick BL, Glatt PF, Martinez Y, Siegel D, Momper JD, Palmer AA, Cohen SM..  (2019)  Metal-Binding Pharmacophore Library Yields the Discovery of a Glyoxalase 1 Inhibitor.,  62  (3): [PMID:30628789] [10.1021/acs.jmedchem.8b01868]

Source

Source(1):

• Scientific Literature