(2-methoxyphenyl)(3-(3-(trifluoromethyl)phenyl)thiophen-2-yl)methanone

ID: ALA4288937

PubChem CID: 145989245

Max Phase: Preclinical

Molecular Formula: C19H13F3O2S

Molecular Weight: 362.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1C(=O)c1sccc1-c1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C19H13F3O2S/c1-24-16-8-3-2-7-15(16)17(23)18-14(9-10-25-18)12-5-4-6-13(11-12)19(20,21)22/h2-11H,1H3

Standard InChI Key:  HEPPZYJPFBGTKA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.0777  -11.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5341  -12.3076    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253  -12.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594  -11.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893  -10.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0333  -12.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0342  -13.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7406  -12.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0663  -10.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7822  -11.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4845  -10.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4755  -10.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7583   -9.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0549  -10.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3200  -13.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3205  -14.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0334  -14.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7430  -14.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7390  -13.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4457  -13.3113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1544  -13.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1975  -11.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2083  -12.0500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8998  -10.8149    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9017  -11.6388    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  3  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  7 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  7  1  0
 19 20  1  0
 20 21  1  0
 11 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4288937

   ---

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: 362.37

Molecular Weight (Monoisotopic): 362.0588

AlogP: 5.67

#Rotatable Bonds: 4

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.71

CX LogD: 5.71

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.56

Np Likeness Score: -1.31

References

1. Doebelin C, Patouret R, Garcia-Ordonez RD, Chang MR, Dharmarajan V, Novick S, Ciesla A, Campbell S, Solt LA, Griffin PR, Kamenecka TM..  (2018)  Identification of potent RORβ modulators: Scaffold variation.,  28  (19): [PMID:30143422] [10.1016/j.bmcl.2018.08.017]

Source

Source(1):

• Scientific Literature