2-[4-(Ethylsulfonyl)phenyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxy-2-propanyl)phenyl]-acetamide

ID: ALA4549060

Chembl Id: CHEMBL4549060

PubChem CID: 118395885

Max Phase: Preclinical

Molecular Formula: C19H17F6NO4S

Molecular Weight: 469.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1

Standard InChI:  InChI=1S/C19H17F6NO4S/c1-2-31(29,30)15-9-3-12(4-10-15)11-16(27)26-14-7-5-13(6-8-14)17(28,18(20,21)22)19(23,24)25/h3-10,28H,2,11H2,1H3,(H,26,27)

Standard InChI Key:  TYOXUGIRRHOAMB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4549060

   2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide

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: 469.40

Molecular Weight (Monoisotopic): 469.0782

AlogP: 3.97

#Rotatable Bonds: 6

Polar Surface Area: 83.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.41

CX Basic pKa: ┄

CX LogP: 3.52

CX LogD: 3.22

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.63

Np Likeness Score: -1.40

References

1. von Berg S, Xue Y, Collins M, Llinas A, Olsson RI, Halvarsson T, Lindskog M, Malmberg J, Jirholt J, Krutrök N, Ramnegård M, Brännström M, Lundqvist A, Lepistö M, Aagaard A, McPheat J, Hansson EL, Chen R, Xiong Y, Hansson TG, Narjes F..  (2019)  Discovery of Potent and Orally Bioavailable Inverse Agonists of the Retinoic Acid Receptor-Related Orphan Receptor C2.,  10  (6): [PMID:31223457] [10.1021/acsmedchemlett.9b00158]

Source

Source(1):

• Scientific Literature