4-chloro-N-(1-ethyl-4-(morpholin-4-yl)-2-oxo-1,2-dihydroquinolin-6-yl)-N-methylbenzamide

ID: ALA4525442

PubChem CID: 134537442

Max Phase: Preclinical

Molecular Formula: C23H24ClN3O3

Molecular Weight: 425.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1c(=O)cc(N2CCOCC2)c2cc(N(C)C(=O)c3ccc(Cl)cc3)ccc21

Standard InChI:  InChI=1S/C23H24ClN3O3/c1-3-27-20-9-8-18(25(2)23(29)16-4-6-17(24)7-5-16)14-19(20)21(15-22(27)28)26-10-12-30-13-11-26/h4-9,14-15H,3,10-13H2,1-2H3

Standard InChI Key:  ASIQMDBHBVVXQH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   17.1660   -8.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1861   -7.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1653   -8.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1653   -9.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1861   -6.6733    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.1653  -11.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1660  -11.8588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1882  -11.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1882  -10.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1674   -9.5723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1875  -10.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1667   -9.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1674   -8.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1882   -7.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1681   -9.5723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1674  -13.0429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1882  -13.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1882  -14.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1674  -15.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1875  -14.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1875  -13.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0
 25 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4525442

   ---

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: 425.92

Molecular Weight (Monoisotopic): 425.1506

AlogP: 3.79

#Rotatable Bonds: 4

Polar Surface Area: 54.78

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.54

CX LogP: 2.58

CX LogD: 2.58

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.64

Np Likeness Score: -1.74

References

1.  (2018)  Nitrogen-containing heterocyclic compound, 

Source

Source(1):

• Patent Bioactivity Data