N-(2,2,-Difluoro-3-(naphthalen-2-yl)-3-oxo-1-phenylpropyl)benzenesulfonamide

ID: ALA4238712

Chembl Id: CHEMBL4238712

PubChem CID: 68359209

Max Phase: Preclinical

Molecular Formula: C25H19F2NO3S

Molecular Weight: 451.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccc2ccccc2c1)C(F)(F)C(NS(=O)(=O)c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C25H19F2NO3S/c26-25(27,24(29)21-16-15-18-9-7-8-12-20(18)17-21)23(19-10-3-1-4-11-19)28-32(30,31)22-13-5-2-6-14-22/h1-17,23,28H

Standard InChI Key:  UENHWLHPOKTWPL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4238712

   N-(2,2-difluoro-3-naphthalen-2-yl-3-oxo-1-phenylpropyl)benzenesulfonamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 451.49

Molecular Weight (Monoisotopic): 451.1054

AlogP: 5.38

#Rotatable Bonds: 7

Polar Surface Area: 63.24

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.66

CX Basic pKa: ┄

CX LogP: 5.81

CX LogD: 5.21

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -0.84

References

1. Sowaileh MF, Salyer AE, Roy KK, John JP, Woods JR, Doerksen RJ, Hockerman GH, Colby DA..  (2018)  Agonists of the γ-aminobutyric acid type B (GABAB) receptor derived from β-hydroxy and β-amino difluoromethyl ketones.,  28  (16): [PMID:29657102] [10.1016/j.bmcl.2018.04.003]

Source

Source(1):

• Scientific Literature