1-Morpholino-2-((2-(pyrrolidin-1-yl)quinolin-8-yl)oxy)ethan-1-one

ID: ALA4745312

PubChem CID: 162648533

Max Phase: Preclinical

Molecular Formula: C19H23N3O3

Molecular Weight: 341.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(COc1cccc2ccc(N3CCCC3)nc12)N1CCOCC1

Standard InChI:  InChI=1S/C19H23N3O3/c23-18(22-10-12-24-13-11-22)14-25-16-5-3-4-15-6-7-17(20-19(15)16)21-8-1-2-9-21/h3-7H,1-2,8-14H2

Standard InChI Key:  SYFSZAQMHXUNGM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   23.6559   -1.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6547   -2.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3628   -2.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3610   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0696   -1.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0703   -2.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7789   -2.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4871   -2.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4824   -1.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7733   -1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9471   -2.9087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2008   -2.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6535   -3.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0616   -3.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8610   -3.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7806   -3.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4891   -4.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1960   -3.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9045   -4.1277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1943   -2.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9039   -4.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6084   -5.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3177   -4.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3179   -4.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6089   -3.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
  2 11  1  0
  7 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  1  0
 19 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4745312

   ---

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: 341.41

Molecular Weight (Monoisotopic): 341.1739

AlogP: 2.07

#Rotatable Bonds: 4

Polar Surface Area: 54.90

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.01

CX LogP: 1.98

CX LogD: 1.98

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.85

Np Likeness Score: -1.94

References

1. Wang M,Zhang G,Zhao J,Cheng N,Wang Y,Fu Y,Zheng Y,Wang J,Zhu M,Cen S,He J,Wang Y.  (2021)  Synthesis and antiviral activity of a series of novel quinoline derivatives as anti-RSV or anti-IAV agents.,  214  [PMID:33571829] [10.1016/j.ejmech.2021.113208]

Source

Source(1):

• Scientific Literature