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

ID: ALA4247210

Chembl Id: CHEMBL4247210

PubChem CID: 145983834

Max Phase: Preclinical

Molecular Formula: C25H27F2NO3S

Molecular Weight: 459.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(C12CC3CC(CC(C3)C1)C2)C(F)(F)C(NS(=O)(=O)c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C25H27F2NO3S/c26-25(27,23(29)24-14-17-11-18(15-24)13-19(12-17)16-24)22(20-7-3-1-4-8-20)28-32(30,31)21-9-5-2-6-10-21/h1-10,17-19,22,28H,11-16H2

Standard InChI Key:  ALQOZYARLZZBFA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4247210

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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: 459.56

Molecular Weight (Monoisotopic): 459.1680

AlogP: 5.13

#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: 6.70

CX Basic pKa: ┄

CX LogP: 6.00

CX LogD: 5.42

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.62

Np Likeness Score: -0.80

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