2-(3-(Trifluoromethyl)phenylamino)-N-(2-(4-ethylphenylamino)benzo[d]oxazol-5-yl)benzamide

ID: ALA4066240

PubChem CID: 54765797

Max Phase: Preclinical

Molecular Formula: C29H23F3N4O2

Molecular Weight: 516.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccc(Nc2nc3cc(NC(=O)c4ccccc4Nc4cccc(C(F)(F)F)c4)ccc3o2)cc1

Standard InChI:  InChI=1S/C29H23F3N4O2/c1-2-18-10-12-20(13-11-18)35-28-36-25-17-22(14-15-26(25)38-28)34-27(37)23-8-3-4-9-24(23)33-21-7-5-6-19(16-21)29(30,31)32/h3-17,33H,2H2,1H3,(H,34,37)(H,35,36)

Standard InChI Key:  JMNLCXNDFBKGRR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 38 42  0  0  0  0  0  0  0  0999 V2000
   29.3102  -27.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3090  -28.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0171  -28.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0153  -27.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7239  -27.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7287  -28.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5087  -28.7613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9861  -28.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5010  -27.4367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8033  -28.0913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.2077  -27.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0248  -27.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4291  -26.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0163  -25.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1949  -25.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7943  -26.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4198  -25.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0061  -24.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6024  -27.2894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6022  -26.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8944  -26.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3098  -26.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8994  -25.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1925  -24.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4839  -25.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4867  -26.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1943  -26.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1978  -27.2895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4919  -27.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7854  -27.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0800  -27.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0832  -28.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7976  -28.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5001  -28.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8041  -29.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0996  -30.1609    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.5150  -30.1496    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.7993  -30.5621    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
  1 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 21  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4066240

   N-[2-(4-ethylanilino)-1,3-benzoxazol-5-yl]-2-[3-(trifluoromethyl)anilino]benzamide

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: 516.52

Molecular Weight (Monoisotopic): 516.1773

AlogP: 8.15

#Rotatable Bonds: 7

Polar Surface Area: 79.19

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.30

CX Basic pKa: ┄

CX LogP: 9.11

CX LogD: 9.11

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.20

Np Likeness Score: -1.63

References

1. Kim D, Won HY, Hwang ES, Kim YK, Choo HP..  (2017)  Synthesis of benzoxazole derivatives as interleukin-6 antagonists.,  25  (12): [PMID:28442260] [10.1016/j.bmc.2017.03.072]

Source

Source(1):

• Scientific Literature