6-(5-(4-chlorophenyl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl)-4-cyclopropyl-1-ethylquinolin-2(1H)-one

ID: ALA4525047

PubChem CID: 134537252

Max Phase: Preclinical

Molecular Formula: C23H20ClN3O2

Molecular Weight: 405.89

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1c(=O)cc(C2CC2)c2cc(-n3c(-c4ccc(Cl)cc4)c[nH]c3=O)ccc21

Standard InChI:  InChI=1S/C23H20ClN3O2/c1-2-26-20-10-9-17(11-19(20)18(12-22(26)28)14-3-4-14)27-21(13-25-23(27)29)15-5-7-16(24)8-6-15/h5-14H,2-4H2,1H3,(H,25,29)

Standard InChI Key:  UOMQGVGGFQBCFJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
   20.1537   -9.0502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1642   -9.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1642  -10.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1537  -11.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1010  -10.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0905  -11.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0378  -10.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0378   -9.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0905   -9.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1010   -9.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9852  -11.4082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9325  -10.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1325  -11.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7220  -12.8398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9009  -12.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7852  -13.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6799   -9.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5430   -9.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2903   -8.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1746   -7.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3114   -7.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5641   -8.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9219   -6.2712    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.1537  -12.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7432  -13.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5642  -13.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2169   -9.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1537   -7.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1642   -7.2397    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
 24 26  1  0
  2 27  2  0
  1 28  1  0
 28 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4525047

   ---

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: 405.89

Molecular Weight (Monoisotopic): 405.1244

AlogP: 4.70

#Rotatable Bonds: 4

Polar Surface Area: 59.79

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.17

CX Basic pKa: ┄

CX LogP: 3.83

CX LogD: 3.83

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.53

Np Likeness Score: -1.02

References

1.  (2018)  Nitrogen-containing heterocyclic compound, 

Source

Source(1):

• Patent Bioactivity Data