4-(3'-(ethylsulfonyl)biphenyl-3-yl)-8-(trifluoromethyl)quinoline

ID: ALA1098831

PubChem CID: 46887852

Max Phase: Preclinical

Molecular Formula: C24H18F3NO2S

Molecular Weight: 441.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCS(=O)(=O)c1cccc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1

Standard InChI:  InChI=1S/C24H18F3NO2S/c1-2-31(29,30)19-9-4-7-17(15-19)16-6-3-8-18(14-16)20-12-13-28-23-21(20)10-5-11-22(23)24(25,26)27/h3-15H,2H2,1H3

Standard InChI Key:  VJEBBKVWKHODQJ-UHFFFAOYSA-N

Molfile:  

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    7.4048  -25.8210    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1125  -26.2292    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6558  -18.3893    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3668  -17.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8542  -18.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2375  -17.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA1098831

   4-(3''-(Ethylsulfonyl)biphenyl-3-yl)-8-(trifluoromethyl)quinoline

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: 441.47

Molecular Weight (Monoisotopic): 441.1010

AlogP: 6.38

#Rotatable Bonds: 4

Polar Surface Area: 47.03

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.16

CX LogP: 5.65

CX LogD: 5.65

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.37

Np Likeness Score: -1.13

References

1. Ullrich JW, Morris R, Bernotas RC, Travins JM, Jetter J, Unwalla R, Quinet E, Nambi P, Feingold I, Huselton C, Enroth C, Wilhelmsson A, Goos-Nilsson A, Wrobel J..  (2010)  Synthesis of 4-(3-biaryl)quinoline sulfones as potent liver X receptor agonists.,  20  (9): [PMID:20382019] [10.1016/j.bmcl.2010.03.031]

Source

Source(1):

• Scientific Literature