4-(4'-fluoro-3'-(methylsulfonyl)biphenyl-3-yl)-8-(trifluoromethyl)quinoline

ID: ALA1097160

PubChem CID: 46887891

Max Phase: Preclinical

Molecular Formula: C23H15F4NO2S

Molecular Weight: 445.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1cc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)ccc1F

Standard InChI:  InChI=1S/C23H15F4NO2S/c1-31(29,30)21-13-15(8-9-20(21)24)14-4-2-5-16(12-14)17-10-11-28-22-18(17)6-3-7-19(22)23(25,26)27/h2-13H,1H3

Standard InChI Key:  QIFYDQQBXMOQLW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    4.5932  -12.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3085  -12.6300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0236  -12.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188  -11.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1673  -13.8752    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962  -13.8719    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8750  -14.2833    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4183   -6.4435    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1293   -6.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6167   -6.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -5.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586   -7.2568    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA1097160

   4-(4''-Fluoro-3''-(methylsulfonyl)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: 445.44

Molecular Weight (Monoisotopic): 445.0760

AlogP: 6.13

#Rotatable Bonds: 3

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: 5.29

CX LogD: 5.29

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.36

Np Likeness Score: -1.15

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