N-(5-(4-fluorophenethyl)quinolin-8-yl)pyridine-2-sulfonamide

ID: ALA4532036

Chembl Id: CHEMBL4532036

PubChem CID: 155546581

Max Phase: Preclinical

Molecular Formula: C22H18FN3O2S

Molecular Weight: 407.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(Nc1ccc(CCc2ccc(F)cc2)c2cccnc12)c1ccccn1

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

Standard InChI Key:  VZTHKYFATJHBMK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4532036

   ---

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: 5.63

CX Basic pKa: 3.93

CX LogP: 4.54

CX LogD: 3.78

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -1.24

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