1-ethyl-4-(morpholin-4-yl)-6-(2-phenyl-1H-imidazol-1-yl)-quinolin-2(1H)-one

ID: ALA4529757

PubChem CID: 134537480

Max Phase: Preclinical

Molecular Formula: C24H24N4O2

Molecular Weight: 400.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1c(=O)cc(N2CCOCC2)c2cc(-n3ccnc3-c3ccccc3)ccc21

Standard InChI:  InChI=1S/C24H24N4O2/c1-2-27-21-9-8-19(28-11-10-25-24(28)18-6-4-3-5-7-18)16-20(21)22(17-23(27)29)26-12-14-30-15-13-26/h3-11,16-17H,2,12-15H2,1H3

Standard InChI Key:  MXOATRGMRQFRTM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   26.5846   -9.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.5638  -11.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5839  -10.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5631  -11.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7250  -11.5297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   25.5638  -12.3055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5846  -12.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5846  -14.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5638  -14.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5839  -14.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5839  -12.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5645   -8.8349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5638   -7.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5846   -7.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 21  2  0
  4 22  1  0
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 24 25  1  0
 25 26  1  0
 26 27  1  0
 22 27  1  0
  2 28  2  0
  1 29  1  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4529757

   ---

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: 400.48

Molecular Weight (Monoisotopic): 400.1899

AlogP: 3.71

#Rotatable Bonds: 4

Polar Surface Area: 52.29

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.51

CX LogP: 2.81

CX LogD: 2.81

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.52

Np Likeness Score: -1.57

References

1.  (2018)  Nitrogen-containing heterocyclic compound, 

Source

Source(1):

• Patent Bioactivity Data