(E)-1-morpholino-3-(3-(quinolin-7-yl)pyridin-4-yl)prop-2-en-1-one

ID: ALA4875206

PubChem CID: 164626323

Max Phase: Preclinical

Molecular Formula: C21H19N3O2

Molecular Weight: 345.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccncc1-c1ccc2cccnc2c1)N1CCOCC1

Standard InChI:  InChI=1S/C21H19N3O2/c25-21(24-10-12-26-13-11-24)6-5-16-7-9-22-15-19(16)18-4-3-17-2-1-8-23-20(17)14-18/h1-9,14-15H,10-13H2/b6-5+

Standard InChI Key:  RBHCKYHHDKKEET-AATRIKPKSA-N

Molfile:  

 
     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   18.7775  -21.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7763  -22.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5834  -22.9501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1940  -22.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1912  -21.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4826  -21.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4801  -20.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7712  -20.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7688  -19.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0599  -18.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4753  -18.9437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8943  -21.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6039  -21.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5927  -20.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8899  -20.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1827  -19.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8871  -18.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8888  -18.1306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1801  -17.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4695  -18.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3104  -20.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3053  -21.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0186  -21.8020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7374  -21.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7384  -20.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0246  -20.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 13  2  0
 13 22  1  0
 21 14  1  0
 14 15  2  0
 15 12  1  0
  5 12  1  0
 11 16  1  0
 11 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 21  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4875206

   ---

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: 345.40

Molecular Weight (Monoisotopic): 345.1477

AlogP: 3.17

#Rotatable Bonds: 3

Polar Surface Area: 55.32

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.96

CX LogP: 2.15

CX LogD: 2.14

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.68

Np Likeness Score: -0.88

References

1. Zhang H, Jing L, Liu M, Goto M, Lai F, Liu X, Sheng L, Yang Y, Yang Y, Li Y, Chen X, Lee KH, Xiao Z..  (2021)  Identification of 3, 4-disubstituted pyridine derivatives as novel CDK8 inhibitors.,  223  [PMID:34147745] [10.1016/j.ejmech.2021.113634]

Source

Source(1):

• Scientific Literature