(2-chlorophenyl)(3'-(trifluoromethyl)-[1,1'-biphenyl]-2-yl)methanone

ID: ALA4290788

PubChem CID: 145989563

Max Phase: Preclinical

Molecular Formula: C20H12ClF3O

Molecular Weight: 360.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccccc1Cl)c1ccccc1-c1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C20H12ClF3O/c21-18-11-4-3-10-17(18)19(25)16-9-2-1-8-15(16)13-6-5-7-14(12-13)20(22,23)24/h1-12H

Standard InChI Key:  NPNIBPOMAMEFFZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   26.7816  -18.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7825  -18.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4889  -17.7463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8146  -16.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5305  -16.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2328  -16.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2238  -15.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5066  -15.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8031  -15.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0683  -19.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0688  -20.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7816  -20.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4913  -20.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4873  -19.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1972  -18.9682    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   28.9458  -16.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9566  -17.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.6481  -16.4775    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.6500  -17.3013    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.0768  -17.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1077  -16.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4106  -16.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6821  -16.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6551  -17.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3530  -18.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  0
  1  2  1  0
  1  3  2  0
 21  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  2 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  2  1  0
 14 15  1  0
  6 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4290788

   ---

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: 360.76

Molecular Weight (Monoisotopic): 360.0529

AlogP: 6.26

#Rotatable Bonds: 3

Polar Surface Area: 17.07

Molecular Species: ┄

HBA: 1

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.56

CX LogD: 6.56

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.50

Np Likeness Score: -1.09

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