5-Hydroxy-2-methyl-1-(4-morpholinophenyl)pyridin-4(1H)-one

ID: ALA4535069

PubChem CID: 130408004

Max Phase: Preclinical

Molecular Formula: C16H18N2O3

Molecular Weight: 286.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)c(O)cn1-c1ccc(N2CCOCC2)cc1

Standard InChI:  InChI=1S/C16H18N2O3/c1-12-10-15(19)16(20)11-18(12)14-4-2-13(3-5-14)17-6-8-21-9-7-17/h2-5,10-11,20H,6-9H2,1H3

Standard InChI Key:  JQVJKWVGIJHRKB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   17.5845  -18.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5895  -18.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3032  -19.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0077  -18.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9985  -18.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2889  -17.7648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3082  -20.2162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8750  -17.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2839  -16.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9884  -16.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9833  -15.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2697  -15.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5652  -15.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5702  -16.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7172  -19.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2634  -14.4979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9701  -14.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9665  -13.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2578  -12.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5511  -13.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5531  -14.0965    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  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  3  7  2  0
  1  8  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
  6  9  1  0
  4 15  1  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 12 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4535069

   ---

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: 286.33

Molecular Weight (Monoisotopic): 286.1317

AlogP: 1.69

#Rotatable Bonds: 2

Polar Surface Area: 54.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.15

CX Basic pKa: 3.90

CX LogP: 2.24

CX LogD: 2.24

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.91

Np Likeness Score: -1.02

References

1. Credille CV, Chen Y, Cohen SM..  (2016)  Fragment-Based Identification of Influenza Endonuclease Inhibitors.,  59  (13): [PMID:27291165] [10.1021/acs.jmedchem.6b00628]

Source

Source(1):

• Scientific Literature