4-cyclopropyl-1-ethyl-6-(3-methyl-2-oxo-5-(4-(trifluoromethyl)phenyl)-2,3-dihydro-1H-imidazol-1-yl)quinolin-2(1H)-one

ID: ALA4521910

PubChem CID: 137541835

Max Phase: Preclinical

Molecular Formula: C25H22F3N3O2

Molecular Weight: 453.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1c(=O)cc(C2CC2)c2cc(-n3c(-c4ccc(C(F)(F)F)cc4)cn(C)c3=O)ccc21

Standard InChI:  InChI=1S/C25H22F3N3O2/c1-3-30-21-11-10-18(12-20(21)19(13-23(30)32)15-4-5-15)31-22(14-29(2)24(31)33)16-6-8-17(9-7-16)25(26,27)28/h6-15H,3-5H2,1-2H3

Standard InChI Key:  JPFZBQWINWPMSO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
   22.2562   -9.5523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2562   -8.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2543   -7.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2580  -10.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2580  -11.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2499  -11.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2318  -11.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2236  -11.9269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1113  -13.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9874  -13.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9690  -13.3444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5024  -14.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3755  -12.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1508  -11.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8978  -10.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7604   -9.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5074   -8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3917   -8.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1386   -6.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0226   -6.5392    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9662   -6.0637    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8358   -5.7608    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5290   -8.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7821   -9.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2318  -10.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2299   -9.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2762  -11.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2762  -13.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7100  -14.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8798  -14.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2743  -11.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2743  -10.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2824   -9.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  9  8  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
 14 15  1  0
 15 16  2  0
 17 16  1  0
 18 17  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 23 18  1  0
 24 23  2  0
 15 24  1  0
  7 25  1  0
 25 26  2  0
 26  4  1  0
 27  5  1  0
 27 28  1  0
 28 29  1  0
 30 29  1  0
 28 30  1  0
 31 27  2  0
 32 31  1  0
  1 32  1  0
 32 33  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4521910

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 453.46

Molecular Weight (Monoisotopic): 453.1664

AlogP: 5.07

#Rotatable Bonds: 4

Polar Surface Area: 48.93

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.33

CX LogD: 4.33

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -1.03

References

1.  (2018)  Nitrogen-containing heterocyclic compound, 

Source

Source(1):

• Patent Bioactivity Data