6-(5-(4-chlorophenyl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl)-1-ethyl-4-(morpholin-4-yl)quinolin-2(1H)-one

ID: ALA4552217

PubChem CID: 134537374

Max Phase: Preclinical

Molecular Formula: C24H23ClN4O3

Molecular Weight: 450.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1c(=O)cc(N2CCOCC2)c2cc(-n3c(-c4ccc(Cl)cc4)c[nH]c3=O)ccc21

Standard InChI:  InChI=1S/C24H23ClN4O3/c1-2-28-20-8-7-18(13-19(20)21(14-23(28)30)27-9-11-32-12-10-27)29-22(15-26-24(29)31)16-3-5-17(25)6-4-16/h3-8,13-15H,2,9-12H2,1H3,(H,26,31)

Standard InChI Key:  KPQDCTZDJXORIT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   22.5774   -9.2088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5879   -9.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5879  -10.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5774  -11.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5247  -10.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5141  -11.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4615  -10.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4615   -9.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5141   -9.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5247   -9.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4509  -11.5668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3562  -11.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5561  -11.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1456  -12.9984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3246  -12.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2088  -13.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1035   -9.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9666   -9.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7140   -8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5982   -7.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7351   -7.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9877   -9.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3456   -6.4298    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.5774  -12.7879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5879  -13.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5879  -14.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5774  -15.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5247  -14.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5247  -13.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6406   -9.2088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5774   -7.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5879   -7.3982    0.0000 C   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  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 10  1  0
  5 10  2  0
  7 11  1  0
 12 11  1  0
 13 12  2  0
 14 13  1  0
 15 14  1  0
 15 11  1  0
 15 16  2  0
 12 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 17 22  2  0
 20 23  1  0
  4 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 24 29  1  0
  2 30  2  0
  1 31  1  0
 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4552217

   ---

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: 450.93

Molecular Weight (Monoisotopic): 450.1459

AlogP: 3.66

#Rotatable Bonds: 4

Polar Surface Area: 72.26

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.17

CX Basic pKa: 3.81

CX LogP: 2.47

CX LogD: 2.47

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.51

Np Likeness Score: -1.42

References

1.  (2018)  Nitrogen-containing heterocyclic compound, 

Source

Source(1):

• Patent Bioactivity Data